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Fmoc-N-methyl-D-valine
Fmoc-N-methyl-D-valine ID: API-28955
CAS:103478-58-6
Supplier:APIchem

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SMILES:CC(C)[C@@H](N(C)C(=O)OCC1c2ccccc2c2ccccc12)C(=O)O	ChemMol.com
FORMULA: C21H23NO4
MASS: 353.4116
EXACT MASS: 353.1627082
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      N   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.8250     0.0000 
   C   3    1.4289     0.8249     0.0000 
   C   4    1.4290     0.8250     1.4289     0.0000 
   N   5    2.1828     1.4290     1.6500     0.8250     0.0000 
   C   6    2.4750     1.6500     1.4289     1.4290     0.8250     0.0000 
   C   7    2.8579     2.1828     2.4750     1.4290     0.8250     1.4290 
   O   8    2.9746     2.4751     2.9746     1.6501     1.4290     2.1828 
   O   9    3.5961     2.8579     2.9746     2.1828     1.4290     1.6501 
   C  10    4.2869     3.5961     3.7806     2.8579     2.1828     2.4751 
   C  11    5.0183     4.2869     4.3655     3.5961     2.8579     2.9746 
   C  12    5.7555     5.0517     5.1724     4.3267     3.6271     3.7935 
   C  13    6.0514     5.4126     5.6413     4.6353     4.0255     4.3282 
   C  14    6.8733     6.2376     6.4590     5.4591     4.8486     5.1305 
   C  15    7.3738     6.6890     6.8222     5.9460     5.2694     5.4376 
   C  16    7.1328     6.4004     6.4397     5.7086     4.9717     5.0223 
   C  17    6.3446     5.5994     5.6192     4.9266     4.1728     4.1994 
   C  18    6.0595     5.2742     5.1827     4.6812     3.8800     3.7548 
   C  19    6.5274     5.7179     5.5176     5.2034     4.3823     4.1175 
   C  20    6.2597     5.4363     5.1275     5.0228     4.2001     3.7919 
   C  21    5.4652     4.6404     4.3074     4.2684     3.4535     2.9912 
   C  22    4.8967     4.0810     3.8691     3.6136     2.7887     2.4682 
   C  23    5.2348     4.4494     4.3730     3.8607     3.0563     2.9441 
   C  24    1.6501     1.4290     2.1827     0.8250     1.4290     2.1828 
   O  25    1.4290     1.6501     2.4750     1.4290     2.1828     2.8579 
   O  26    2.4751     2.1828     2.8579     1.4290     1.6501     2.4751 

              C   7      O   8      O   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   O   8    0.8250     0.0000 
   O   9    0.8250     1.4290     0.0000 
   C  10    1.4290     1.6500     0.8250     0.0000 
   C  11    2.1828     2.4750     1.4290     0.8250     0.0000 
   C  12    2.8981     3.0342     2.2082     1.4701     0.8250     0.0000 
   C  13    3.2304     3.1541     2.6826     1.8627     1.5073     0.8250 
   C  14    4.0554     3.9593     3.4921     2.6784     2.2281     1.4289 
   C  15    4.5189     4.5455     3.8567     3.0935     2.4629     1.6500 
   C  16    4.2875     4.4631     3.5432     2.8743     2.1153     1.4289 
   C  17    3.5174     3.7672     2.7487     2.1347     1.3348     0.8250 
   C  18    3.3457     3.7672     2.5251     2.1347     1.3348     1.3348 
   C  19    3.9530     4.4631     3.1301     2.8743     2.1153     2.1487 
   C  20    3.9188     4.5455     3.1323     3.0935     2.4629     2.7298 
   C  21    3.2642     3.9593     2.5306     2.6785     2.2282     2.7298 
   C  22    2.4944     3.1542     1.7270     1.8628     1.5074     2.1488 
   C  23    2.5478     3.0342     1.7230     1.4702     0.8250     1.3349 
   C  24    1.6500     1.4290     2.4750     2.9746     3.7806     4.4190 
   O  25    2.4750     2.1828     3.3000     3.7806     4.5934     5.2090 
   O  26    1.4290     0.8250     2.1828     2.4750     3.3000     3.8433 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    0.8250     0.0000 
   C  15    1.4290     0.8251     0.0000 
   C  16    1.6501     1.4290     0.8250     0.0000 
   C  17    1.4290     1.6500     1.4289     0.8250     0.0000 
   C  18    2.1154     2.4629     2.2282     1.5073     0.8250     0.0000 
   C  19    2.9002     3.1401     2.7415     1.9291     1.5074     0.8250 
   C  20    3.5341     3.8781     3.5430     2.7414     2.2282     1.4289 
   C  21    3.5542     4.0529     3.8782     3.1401     2.4630     1.6501 
   C  22    2.9489     3.5542     3.5342     2.9002     2.1154     1.4290 
   C  23    2.1488     2.7298     2.7299     2.1487     1.3349     0.8250 
   C  24    4.5824     5.3881     5.9662     5.8416     5.1079     4.9911 
   O  25    5.3218     6.1128     6.7250     6.6360     5.9154     5.8148 
   O  26    3.9025     4.6871     5.3150     5.2716     4.5881     4.5881 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    0.8249     0.0000 
   C  21    1.4290     0.8251     0.0000 
   C  22    1.6501     1.4290     0.8250     0.0000 
   C  23    1.4289     1.6500     1.4289     0.8250     0.0000 
   C  24    5.6007     5.5256     4.8209     4.0969     4.1977     0.0000 
   O  25    6.4250     6.3374     5.6192     4.9100     5.0226     0.8250 
   O  26    5.2716     5.3150     4.6871     3.9026     3.8433     0.8250 

              O  25      O  26
              ----------------------
   O  25    0.0000 
   O  26    1.4290     0.0000 



ATOMIC CHARGES
   C   1    0.0022862087
   C   2    0.0294109208
   C   3    0.0022862087
   C   4    0.1815023334
   N   5   -0.2353697310
   C   6    0.1188038816
   C   7    0.4053200707
   O   8   -0.2261822844
   O   9   -0.4338090242
   C  10    0.2186843042
   C  11    0.0883899396
   C  12   -0.0148013641
   C  13   -0.0038379889
   C  14   -0.0003110332
   C  15   -0.0000197602
   C  16   -0.0003110332
   C  17   -0.0038379889
   C  18   -0.0038379889
   C  19   -0.0003110332
   C  20   -0.0000197602
   C  21   -0.0003110332
   C  22   -0.0038379889
   C  23   -0.0148013641
   C  24    0.3825463166
   O  25   -0.2438154040
   O  26   -0.2438154040


BOND ANGLES
   1    2    3   C3   C3   C3    120.002
   1    2    4   C3   C3   C3    119.999
   3    2    4   C3   C3   C3    119.999
   2    4    5   C3   C3  Nam    119.999
   2    4   24   C3   C3  Cac    120.002
   5    4   24  Nam   C3  Cac    119.999
   4    5    6   C3  Nam   C3    119.999
   4    5    7   C3  Nam   C2    119.999
   6    5    7   C3  Nam   C2    120.002
   5    7    8  Nam   C2   O2    120.002
   5    7    9  Nam   C2   O3    119.999
   8    7    9   O2   C2   O3    119.999
   7    9   10   C2   O3   C3    119.999
   9   10   11   O3   C3   C3    119.999
  10   11   12   C3   C3  Car    126.000
  10   11   23   C3   C3  Car    125.996
  12   11   23  Car   C3  Car    108.003
  11   12   13   C3  Car  Car    131.995
  11   12   17   C3  Car  Car    108.002
  13   12   17  Car  Car  Car    120.002
  12   13   14  Car  Car  Car    119.994
  13   14   15  Car  Car  Car    120.006
  14   15   16  Car  Car  Car    119.993
  15   16   17  Car  Car  Car    120.000
  12   17   16  Car  Car  Car    120.004
  16   17   18  Car  Car  Car    131.998
  12   17   18  Car  Car  Car    107.998
  17   18   19  Car  Car  Car    132.003
  17   18   23  Car  Car  Car    108.004
  19   18   23  Car  Car  Car    119.992
  18   19   20  Car  Car  Car    120.004
  19   20   21  Car  Car  Car    120.002
  20   21   22  Car  Car  Car    120.000
  21   22   23  Car  Car  Car    119.994
  11   23   22   C3  Car  Car    131.999
  18   23   22  Car  Car  Car    120.009
  11   23   18   C3  Car  Car    107.992
   4   24   25   C3  Cac O.co2    119.999
   4   24   26   C3  Cac O.co2    120.002
  25   24   26 O.co2  Cac O.co2    119.999


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


CHIRAL ATOMS
   5    4   24   26      0.026