tert-butyl (2R)-3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoate;tert-butyl (2S)-3-[4-[(3-amino-2-pyridinyl)amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoate;tert-butyl (2S)-3-[4-[(3-nitro-2-pyridinyl)amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoate;tert-butyl (2S)-3-[4-(2-oxo-3H-benzimidazol-1-yl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate

C101H113N13O19 — CID 159013535

IUPACtert-butyl (2R)-3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoate;tert-butyl (2S)-3-[4-[(3-amino-2-pyridinyl)amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoate;tert-butyl (2S)-3-[4-[(3-nitro-2-pyridinyl)amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoate;tert-butyl (2S)-3-[4-(2-oxo-3H-benzimidazol-1-yl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate
SMILESCC(C)(C)OC(=O)[C@@H](Cc1ccc(N)cc1)NC(=O)OCc1ccccc1.CC(C)(C)OC(=O)[C@H](Cc1ccc(-n2c(=O)[nH]c3ccccc32)cc1)NC(=O)OCc1ccccc1.CC(C)(C)OC(=O)[C@H](Cc1ccc(Nc2ncccc2N)cc1)NC(=O)OCc1ccccc1.CC(C)(C)OC(=O)[C@H](Cc1ccc(Nc2ncccc2[N+](=O)[O-])cc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C28H29N3O5.C26H28N4O6.C26H30N4O4.C21H26N2O4/c1-28(2,3)36-25(32)23(30-27(34)35-18-20-9-5-4-6-10-20)17-19-13-15-21(16-14-19)31-24-12-8-7-11-22(24)29-26(31)33;1-26(2,3)36-24(31)21(29-25(32)35-17-19-8-5-4-6-9-19)16-18-11-13-20(14-12-18)28-23-22(30(33)34)10-7-15-27-23;1-26(2,3)34-24(31)22(30-25(32)33-17-19-8-5-4-6-9-19)16-18-11-13-20(14-12-18)29-23-21(27)10-7-15-28-23;1-21(2,3)27-19(24)18(13-15-9-11-17(22)12-10-15)23-20(25)26-14-16-7-5-4-6-8-16/h4-16,23H,17-18H2,1-3H3,(H,29,33)(H,30,34);4-15,21H,16-17H2,1-3H3,(H,27,28)(H,29,32);4-15,22H,16-17,27H2,1-3H3,(H,28,29)(H,30,32);4-12,18H,13-14,22H2,1-3H3,(H,23,25)/t23-;21-;22-;18-/m0001/s1
InChIKeyJSUJAVROLSOJGL-BQMJVLFRSA-N
MW1813.09 g/mol
LogP17.45
Rot. Bonds30

About tert-butyl (2R)-3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoate;tert-butyl (2S)-3-[4-[(3-amino-2-pyridinyl)amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoate;tert-butyl (2S)-3-[4-[(3-nitro-2-pyridinyl)amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoate;tert-butyl (2S)-3-[4-(2-oxo-3H-benzimidazol-1-yl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate

tert-butyl (2R)-3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoate;tert-butyl (2S)-3-[4-[(3-amino-2-pyridinyl)amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoate;tert-butyl (2S)-3-[4-[(3-nitro-2-pyridinyl)amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoate;tert-butyl (2S)-3-[4-(2-oxo-3H-benzimidazol-1-yl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 159013535) has the molecular formula C101H113N13O19 and a molecular weight of 1813.09 g/mol. Its IUPAC name is tert-butyl (2R)-3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoate;tert-butyl (2S)-3-[4-[(3-amino-2-pyridinyl)amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoate;tert-butyl (2S)-3-[4-[(3-nitro-2-pyridinyl)amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoate;tert-butyl (2S)-3-[4-(2-oxo-3H-benzimidazol-1-yl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Nametert-butyl (2R)-3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoate;tert-butyl (2S)-3-[4-[(3-amino-2-pyridinyl)amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoate;tert-butyl (2S)-3-[4-[(3-nitro-2-pyridinyl)amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoate;tert-butyl (2S)-3-[4-(2-oxo-3H-benzimidazol-1-yl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID159013535
Molecular FormulaC101H113N13O19
Molecular Weight1813.09 g/mol
Exact Mass1811.83
IUPAC Nametert-butyl (2R)-3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoate;tert-butyl (2S)-3-[4-[(3-amino-2-pyridinyl)amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoate;tert-butyl (2S)-3-[4-[(3-nitro-2-pyridinyl)amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoate;tert-butyl (2S)-3-[4-(2-oxo-3H-benzimidazol-1-yl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate
SMILESCC(C)(C)OC(=O)[C@@H](Cc1ccc(N)cc1)NC(=O)OCc1ccccc1.CC(C)(C)OC(=O)[C@H](Cc1ccc(-n2c(=O)[nH]c3ccccc32)cc1)NC(=O)OCc1ccccc1.CC(C)(C)OC(=O)[C@H](Cc1ccc(Nc2ncccc2N)cc1)NC(=O)OCc1ccccc1.CC(C)(C)OC(=O)[C@H](Cc1ccc(Nc2ncccc2[N+](=O)[O-])cc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C28H29N3O5.C26H28N4O6.C26H30N4O4.C21H26N2O4/c1-28(2,3)36-25(32)23(30-27(34)35-18-20-9-5-4-6-10-20)17-19-13-15-21(16-14-19)31-24-12-8-7-11-22(24)29-26(31)33;1-26(2,3)36-24(31)21(29-25(32)35-17-19-8-5-4-6-9-19)16-18-11-13-20(14-12-18)28-23-22(30(33)34)10-7-15-27-23;1-26(2,3)34-24(31)22(30-25(32)33-17-19-8-5-4-6-9-19)16-18-11-13-20(14-12-18)29-23-21(27)10-7-15-28-23;1-21(2,3)27-19(24)18(13-15-9-11-17(22)12-10-15)23-20(25)26-14-16-7-5-4-6-8-16/h4-16,23H,17-18H2,1-3H3,(H,29,33)(H,30,34);4-15,21H,16-17H2,1-3H3,(H,27,28)(H,29,32);4-15,22H,16-17,27H2,1-3H3,(H,28,29)(H,30,32);4-12,18H,13-14,22H2,1-3H3,(H,23,25)/t23-;21-;22-;18-/m0001/s1
InChIKeyJSUJAVROLSOJGL-BQMJVLFRSA-N
XLogP17.45
TPSA441.33 Ų
H-Bond Donors9
H-Bond Acceptors26
Rotatable Bonds30
Heavy Atoms133
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001813.09
LogP ≤ 517.45
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl (2R)-3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoate;tert-butyl (2S)-3-[4-[(3-amino-2-pyridinyl)amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoate;tert-butyl (2S)-3-[4-[(3-nitro-2-pyridinyl)amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoate;tert-butyl (2S)-3-[4-(2-oxo-3H-benzimidazol-1-yl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2S)-2-amino-3-(4-nitrophenyl)propanoate;tert-butyl (2S)-3-(4-aminophenyl)-2-[[2-(diethylamino)-5-nitropyrimidin-4-yl]amino]propanoate;tert-butyl (2S)-3-[4-[(3-amino-2-pyridinyl)amino]phenyl]-2-[[2-(diethylamino)-5-nitropyrimidin-4-yl]amino]propanoate;tert-butyl (2S)-2-[[2-(diethylamino)-5-nitropyrimidin-4-yl]amino]-3-(4-nitrophenyl)propanoate;tert-butyl (2S)-2-[[2-(diethylamino)-5-nitropyrimidin-4-yl]amino]-3-[4-[(3-nitro-2-pyridinyl)amino]phenyl]propanoate;tert-butyl (2S)-2-[[2-(diethylamino)-5-nitropyrimidin-4-yl]amino]-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propanoate;2,4-dichloro-5-nitropyrimidine;ethyl acetate;N-ethylethanamine
CID 158479716
benzyl N-[(2R)-1-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propan-2-yl]carbamate
CID 58011155
ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[(3-nitro-2-pyridinyl)amino]phenyl]propanoate
CID 25066430
benzyl (2S)-3-(4-aminophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 70116510
tert-butyl (2S)-4-methyl-2-[(3-nitro-2-pyridinyl)amino]pentanoate
CID 71565361
methyl 3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 118308465
tert-butyl 3-(4-formylphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 57194573
benzyl (2S)-3-(4-hydroxy-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 20583072
tert-butyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoate
CID 10915135
tert-butyl 3-(6-ethenyl-3-pyridinyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 70313085
(2-nitrophenyl) (2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoate
CID 102428389
(2S)-3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309274

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoate;tert-butyl (2S)-3-[4-[(3-amino-2-pyridinyl)amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoate;tert-butyl (2S)-3-[4-[(3-nitro-2-pyridinyl)amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoate;tert-butyl (2S)-3-[4-(2-oxo-3H-benzimidazol-1-yl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of tert-butyl (2R)-3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoate;tert-butyl (2S)-3-[4-[(3-amino-2-pyridinyl)amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoate;tert-butyl (2S)-3-[4-[(3-nitro-2-pyridinyl)amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoate;tert-butyl (2S)-3-[4-(2-oxo-3H-benzimidazol-1-yl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate (CID 159013535) is tert-butyl (2R)-3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoate;tert-butyl (2S)-3-[4-[(3-amino-2-pyridinyl)amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoate;tert-butyl (2S)-3-[4-[(3-nitro-2-pyridinyl)amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoate;tert-butyl (2S)-3-[4-(2-oxo-3H-benzimidazol-1-yl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for tert-butyl (2R)-3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoate;tert-butyl (2S)-3-[4-[(3-amino-2-pyridinyl)amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoate;tert-butyl (2S)-3-[4-[(3-nitro-2-pyridinyl)amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoate;tert-butyl (2S)-3-[4-(2-oxo-3H-benzimidazol-1-yl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for tert-butyl (2R)-3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoate;tert-butyl (2S)-3-[4-[(3-amino-2-pyridinyl)amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoate;tert-butyl (2S)-3-[4-[(3-nitro-2-pyridinyl)amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoate;tert-butyl (2S)-3-[4-(2-oxo-3H-benzimidazol-1-yl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate is CC(C)(C)OC(=O)[C@@H](Cc1ccc(N)cc1)NC(=O)OCc1ccccc1.CC(C)(C)OC(=O)[C@H](Cc1ccc(-n2c(=O)[nH]c3ccccc32)cc1)NC(=O)OCc1ccccc1.CC(C)(C)OC(=O)[C@H](Cc1ccc(Nc2ncccc2N)cc1)NC(=O)OCc1ccccc1.CC(C)(C)OC(=O)[C@H](Cc1ccc(Nc2ncccc2[N+](=O)[O-])cc1)NC(=O)OCc1ccccc1.
What is the InChIKey of tert-butyl (2R)-3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoate;tert-butyl (2S)-3-[4-[(3-amino-2-pyridinyl)amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoate;tert-butyl (2S)-3-[4-[(3-nitro-2-pyridinyl)amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoate;tert-butyl (2S)-3-[4-(2-oxo-3H-benzimidazol-1-yl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is JSUJAVROLSOJGL-BQMJVLFRSA-N. The full InChI is InChI=1S/C28H29N3O5.C26H28N4O6.C26H30N4O4.C21H26N2O4/c1-28(2,3)36-25(32)23(30-27(34)35-18-20-9-5-4-6-10-20)17-19-13-15-21(16-14-19)31-24-12-8-7-11-22(24)29-26(31)33;1-26(2,3)36-24(31)21(29-25(32)35-17-19-8-5-4-6-9-19)16-18-11-13-20(14-12-18)28-23-22(30(33)34)10-7-15-27-23;1-26(2,3)34-24(31)22(30-25(32)33-17-19-8-5-4-6-9-19)16-18-11-13-20(14-12-18)29-23-21(27)10-7-15-28-23;1-21(2,3)27-19(24)18(13-15-9-11-17(22)12-10-15)23-20(25)26-14-16-7-5-4-6-8-16/h4-16,23H,17-18H2,1-3H3,(H,29,33)(H,30,34);4-15,21H,16-17H2,1-3H3,(H,27,28)(H,29,32);4-15,22H,16-17,27H2,1-3H3,(H,28,29)(H,30,32);4-12,18H,13-14,22H2,1-3H3,(H,23,25)/t23-;21-;22-;18-/m0001/s1.
What are the key properties of tert-butyl (2R)-3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoate;tert-butyl (2S)-3-[4-[(3-amino-2-pyridinyl)amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoate;tert-butyl (2S)-3-[4-[(3-nitro-2-pyridinyl)amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoate;tert-butyl (2S)-3-[4-(2-oxo-3H-benzimidazol-1-yl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate?
tert-butyl (2R)-3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoate;tert-butyl (2S)-3-[4-[(3-amino-2-pyridinyl)amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoate;tert-butyl (2S)-3-[4-[(3-nitro-2-pyridinyl)amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoate;tert-butyl (2S)-3-[4-(2-oxo-3H-benzimidazol-1-yl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 1813.09 g/mol, XLogP of 17.45, 30 rotatable bonds, 9 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoate;tert-butyl (2S)-3-[4-[(3-amino-2-pyridinyl)amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoate;tert-butyl (2S)-3-[4-[(3-nitro-2-pyridinyl)amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoate;tert-butyl (2S)-3-[4-(2-oxo-3H-benzimidazol-1-yl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 159013535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).