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2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethyl-butanamide
2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethyl-butanamide ID: AN-17455
CAS:16485-10-2
Supplier:AN PharmaTech Co Ltd

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SMILES:OC(C(CO)(C)C)C(=O)NCCCO	4678
FORMULA: C9H19NO4
MASS: 205.2515
EXACT MASS: 205.1314081
INTERATOMIC DISTANCES

              O   1      O   2      O   3      O   4      N   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    3.0000     0.0000 
   O   3    2.6457     3.6055     0.0000 
   O   4    5.2915     7.8103     4.5826     0.0000 
   N   5    2.0000     4.3590     1.7321     3.4641     0.0000 
   C   6    1.7320     1.7321     2.0000     6.0828     2.6458     0.0000 
   C   7    1.0000     2.6458     1.7320     5.1962     1.7321     1.0000 
   C   8    2.6457     1.0001     2.6457     7.0000     3.6055     1.0000 
   C   9    1.5060     1.5060     2.9093     6.5724     3.1196     1.0000 
   C  10    2.3941     2.3942     1.2393     5.7275     2.5036     1.0000 
   C  11    1.7320     3.4641     1.0000     4.3590     1.0001     1.7320 
   C  12    3.0000     5.1962     2.0000     2.6458     1.0000     3.4641 
   C  13    3.6055     6.0828     3.0000     1.7321     1.7320     4.3589 
   C  14    4.5826     6.9282     3.6055     1.0001     2.6457     5.1961 
   H  15    0.9341     3.4601     1.9294     4.4803     1.0829     1.8500 
   H  16    3.2657     1.0813     2.9967     7.4738     4.1347     1.5968 
   H  17    2.8114     1.5968     2.1996     6.6942     3.4020     1.0813 
   H  18    0.8902     2.1242     2.7583     6.0631     2.6489     1.1766 
   H  19    1.6788     1.6789     3.4980     6.9313     3.5257     1.6200 
   H  20    2.1243     0.8901     3.1762     7.0994     3.6355     1.1766 
   H  21    2.8242     2.0631     1.7777     6.3253     3.1229     1.1766 
   H  22    2.9035     2.9036     1.0062     5.5863     2.6113     1.6200 
   H  23    2.0631     2.8243     0.8248     5.1351     1.8848     1.1766 
   H  24    1.7733     4.4727     2.2901     3.5191     0.6200     2.8292 
   H  25    2.9561     4.8211     1.4333     3.1512     1.0812     3.1022 
   H  26    3.5888     5.6148     2.1944     2.4060     1.5967     3.8917 
   H  27    0.6201     3.6201     2.8292     4.8399     1.7732     2.2901 
   H  28    3.8981     6.5338     3.5888     1.4156     2.1828     4.8281 
   H  29    3.1102     5.7470     2.9561     2.1829     1.4155     4.0507 
   H  30    3.6200     0.6200     4.0601     8.3705     4.9340     2.2901 
   H  31    4.3997     6.5469     3.1102     1.5968     2.4059     4.8210 
   H  32    5.1245     7.3422     3.8982     1.0812     3.1512     5.6148 
   H  33    5.8809     8.3334     5.0105     0.6200     4.0130     6.6018 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.0000     0.0000 
   C   9    1.4142     1.4142     0.0000 
   C  10    1.4142     1.4142     2.0000     0.0000 
   C  11    1.0000     2.6457     2.3941     1.5059     0.0000 
   C  12    2.6458     4.3589     4.0576     3.0880     1.7321     0.0000 
   C  13    3.4641     5.2915     4.8439     4.0664     2.6458     1.0000 
   C  14    4.3589     6.0827     5.7616     4.7753     3.4641     1.7320 
   H  15    0.8500     2.8499     2.1029     2.1029     0.9341     2.0791 
   H  16    2.5913     0.6201     1.9935     1.7680     3.1512     4.8282 
   H  17    1.9884     0.6200     1.8413     0.9736     2.4059     4.0507 
   H  18    1.0698     1.9037     0.6200     2.0939     2.0631     3.6234 
   H  19    1.9038     1.9038     0.6201     2.6200     2.9035     4.4985 
   H  20    1.9038     1.0698     0.6201     2.0939     2.8243     4.5353 
   H  21    1.9038     1.0697     2.0938     0.6201     2.1242     3.6933 
   H  22    1.9038     1.9038     2.6200     0.6201     1.6788     3.0021 
   H  23    1.0697     1.9037     2.0938     0.6200     0.8901     2.4901 
   H  24    1.8397     3.8242     3.1085     2.8890     1.4158     1.4158 
   H  25    2.4060     3.9317     3.8094     2.5952     1.4156     0.6199 
   H  26    3.1512     4.7287     4.5640     3.3853     2.1829     0.6199 
   H  27    1.4158     3.2380     2.1243     2.8242     1.8397     2.7430 
   H  28    3.8917     5.7857     5.2297     4.6119     3.1512     1.5967 
   H  29    3.1022     5.0192     4.4329     3.8942     2.4060     1.0812 
   H  30    3.2380     1.4158     2.1242     2.8243     4.0130     5.7415 
   H  31    4.0507     5.6637     5.4647     4.3154     3.1022     1.4155 
   H  32    4.8282     6.4607     6.2405     5.1097     3.8918     2.1829 
   H  33    5.7415     7.4969     7.1312     6.1898     4.8708     3.1408 

              C  13      C  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.0000     0.0000 
   H  15    2.7609     3.7111     0.0000 
   H  16    5.7859     6.5339     3.4392     0.0000 
   H  17    5.0192     5.7469     2.8095     0.7971     0.0000 
   H  18    4.3461     5.2915     1.5852     2.5141     2.2093     0.0000 
   H  19    5.2188     6.1678     2.4590     2.4211     2.4025     0.8768 
   H  20    5.3674     6.2578     2.6648     1.5478     1.6335     1.2400 
   H  21    4.6777     5.3636     2.6647     1.2439     0.4751     2.3532 
   H  22    4.0016     4.6050     2.4591     2.1183     1.3473     2.6924 
   H  23    3.4584     4.1962     1.5852     2.3393     1.5617     2.0000 
   H  24    1.8396     2.8291     1.0149     4.3943     3.7131     2.5618 
   H  25    1.5967     2.1828     2.0252     4.3590     3.5683     3.4494 
   H  26    1.0812     1.4155     2.6589     5.1515     4.3589     4.1667 
   H  27    3.2069     4.2028     0.9071     3.8565     3.3548     1.5060 
   H  28    0.6199     1.0812     3.1269     6.3024     5.5499     4.6960 
   H  29    0.6199     1.5967     2.3300     5.5500     4.8119     3.8999 
   H  30    6.6486     7.4715     4.0633     1.2046     1.9203     2.7432 
   H  31    1.0812     0.6199     3.4887     6.0828     5.2888     5.0388 
   H  32    1.5968     0.6200     4.2309     6.8775     6.0828     5.7978 
   H  33    2.2901     1.4158     5.0508     7.9495     7.1620     6.6359 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    0.8769     0.0000 
   H  21    2.6924     2.0000     0.0000 
   H  22    3.2401     2.6924     0.8769     0.0000 
   H  23    2.6923     2.3532     1.2400     0.8769     0.0000 
   H  24    3.4198     3.6786     3.4950     3.0924     2.2905     0.0000 
   H  25    4.3066     4.2301     3.1808     2.4391     2.0303     1.6620 
   H  26    5.0358     5.0069     3.9621     3.1906     2.8269     2.0354 
   H  27    2.2501     2.7434     3.3151     3.2673     2.3942     1.3800 
   H  28    5.5551     5.7808     5.2285     4.5836     3.9965     2.1354 
   H  29    4.7609     4.9862     4.5140     3.9241     3.2746     1.3414 
   H  30    2.2501     1.5059     2.3941     3.2672     3.3150     5.0728 
   H  31    5.9137     5.9250     4.8852     4.0942     3.7616     2.7169 
   H  32    6.6743     6.7113     5.6752     4.8739     4.5585     3.3946 
   H  33    7.5077     7.6449     6.7752     6.0043     5.6120     4.1077 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    0.7970     0.0000 
   H  27    2.8258     3.3571     0.0000 
   H  28    2.2062     1.6887     3.4288     0.0000 
   H  29    1.6887     1.4514     2.6629     0.7970     0.0000 
   H  30    5.3371     6.1338     4.2400     7.1146     6.3323     0.0000 
   H  31    1.7320     0.9350     4.0920     1.4514     1.6887     7.0685 
   H  32    2.5291     1.7321     4.7740     1.6888     2.2063     7.8654 
   H  33    3.5955     2.8161     5.4428     2.0285     2.7806     8.8822 

              H  31      H  32      H  33
              ---------------------------------
   H  31    0.0000 
   H  32    0.7971     0.0000 
   H  33    1.9203     1.2045     0.0000 



ATOMIC CHARGES
   O   1   -0.3819512002
   O   2   -0.3943798444
   O   3   -0.2729591800
   O   4   -0.3949544490
   N   5   -0.3130940468
   C   6    0.0226816019
   C   7    0.1379831954
   C   8    0.0521447383
   C   9   -0.0548865154
   C  10   -0.0548865154
   C  11    0.2422658582
   C  12    0.0137415594
   C  13   -0.0140933833
   C  14    0.0456216410
   H  15    0.0696316822
   H  16    0.0563282434
   H  17    0.0563282434
   H  18    0.0236619334
   H  19    0.0236619334
   H  20    0.0236619334
   H  21    0.0236619334
   H  22    0.0236619334
   H  23    0.0236619334
   H  24    0.1487561845
   H  25    0.0462602500
   H  26    0.0462602500
   H  27    0.2104515963
   H  28    0.0302343606
   H  29    0.0302343606
   H  30    0.2094203666
   H  31    0.0557466536
   H  32    0.0557466536
   H  33    0.2093960946


BOND ANGLES
   7    1   27   C3   O3   HO    119.997
   8    2   30   C3   O3   HO    120.000
  14    4   33   C3   O3   HO    120.000
  11    5   12   C2  Nam   C3    120.001
  11    5   24   C2  Nam   HC    119.998
  12    5   24   C3  Nam   HC    120.001
   7    6    8   C3   C3   C3    179.974
   7    6    9   C3   C3   C3     90.000
   7    6   10   C3   C3   C3     90.000
   8    6    9   C3   C3   C3     90.000
   8    6   10   C3   C3   C3     90.000
   9    6   10   C3   C3   C3    179.974
   1    7    6   O3   C3   C3    120.001
   1    7   11   O3   C3   C2    120.001
   1    7   15   O3   C3   HC     59.999
   6    7   11   C3   C3   C2    119.999
   6    7   15   C3   C3   HC    179.974
  11    7   15   C2   C3   HC     60.001
   2    8    6   O3   C3   C3    120.001
   2    8   16   O3   C3   HC     79.996
   2    8   17   O3   C3   HC    159.993
   6    8   16   C3   C3   HC    160.003
   6    8   17   C3   C3   HC     80.006
  16    8   17   HC   C3   HC     79.997
   6    9   18   C3   C3   HC     90.001
   6    9   19   C3   C3   HC    179.974
   6    9   20   C3   C3   HC     90.004
  18    9   19   HC   C3   HC     89.995
  18    9   20   HC   C3   HC    179.974
  19    9   20   HC   C3   HC     90.000
   6   10   21   C3   C3   HC     89.996
   6   10   22   C3   C3   HC    179.974
   6   10   23   C3   C3   HC     89.999
  21   10   22   HC   C3   HC     90.000
  21   10   23   HC   C3   HC    179.974
  22   10   23   HC   C3   HC     90.005
   3   11    5   O2   C2  Nam    119.998
   3   11    7   O2   C2   C3    120.001
   5   11    7  Nam   C2   C3    120.001
   5   12   13  Nam   C3   C3    119.999
   5   12   25  Nam   C3   HC     80.000
   5   12   26  Nam   C3   HC    160.002
  13   12   25   C3   C3   HC    160.002
  13   12   26   C3   C3   HC     80.000
  25   12   26   HC   C3   HC     80.002
  12   13   14   C3   C3   C3    119.999
  12   13   28   C3   C3   HC    160.002
  12   13   29   C3   C3   HC     80.000
  14   13   28   C3   C3   HC     80.000
  14   13   29   C3   C3   HC    160.002
  28   13   29   HC   C3   HC     80.002
   4   14   13   O3   C3   C3    120.001
   4   14   31   O3   C3   HC    159.999
   4   14   32   O3   C3   HC     79.990
  13   14   31   C3   C3   HC     80.000
  13   14   32   C3   C3   HC    160.009
  31   14   32   HC   C3   HC     80.009


TORSION ANGLES
  27    1    7    6    179.974
  27    1    7   11      0.026
  27    1    7   15      0.026
  30    2    8    6    179.974
  30    2    8   16      0.026
  30    2    8   17      0.026
  33    4   14   13    179.974
  33    4   14   31      0.026
  33    4   14   32      0.026
  12    5   11    3      0.026
  12    5   11    7    179.974
  24    5   11    3    179.974
  24    5   11    7      0.026
  11    5   12   13    179.974
  11    5   12   25      0.026
  11    5   12   26      0.026
  24    5   12   13      0.026
  24    5   12   25    179.974
  24    5   12   26    179.974
   8    6    7    1      0.026
   8    6    7   11    179.974
   8    6    7   15    179.974
   9    6    7    1      0.026
   9    6    7   11    179.974
   9    6    7   15    179.974
  10    6    7    1    179.974
  10    6    7   11      0.026
  10    6    7   15      0.026
   7    6    8    2      0.026
   7    6    8   16    179.974
   7    6    8   17    179.974
   9    6    8    2      0.026
   9    6    8   16    179.974
   9    6    8   17    179.974
  10    6    8    2    179.974
  10    6    8   16      0.026
  10    6    8   17      0.026
   7    6    9   18      0.026
   7    6    9   19      0.026
   7    6    9   20    179.974
   8    6    9   18    179.974
   8    6    9   19    179.974
   8    6    9   20      0.026
  10    6    9   18      0.026
  10    6    9   19      0.026
  10    6    9   20    179.974
   7    6   10   21    179.974
   7    6   10   22    179.974
   7    6   10   23      0.026
   8    6   10   21      0.026
   8    6   10   22      0.026
   8    6   10   23    179.974
   9    6   10   21    179.974
   9    6   10   22    179.974
   9    6   10   23      0.026
   1    7   11    3    179.974
   1    7   11    5      0.026
   6    7   11    3      0.026
   6    7   11    5    179.974
  15    7   11    3    179.974
  15    7   11    5      0.026
   5   12   13   14    179.974
   5   12   13   28      0.026
   5   12   13   29      0.026
  25   12   13   14      0.026
  25   12   13   28    179.974
  25   12   13   29    179.974
  26   12   13   14      0.026
  26   12   13   28    179.974
  26   12   13   29    179.974
  12   13   14    4    179.974
  12   13   14   31      0.026
  12   13   14   32      0.026
  28   13   14    4      0.026
  28   13   14   31    179.974
  28   13   14   32    179.974
  29   13   14    4      0.026
  29   13   14   31    179.974
  29   13   14   32    179.974


CHIRAL ATOMS
  29   13   14   32    179.974