(2S)-2-amino-3-(4-nitrophenyl)propanoic acid;benzyl N-[(2R)-1-(4-aminophenyl)propan-2-yl]carbamate;benzyl N-[(2R)-1-(4-nitrophenyl)propan-2-yl]carbamate

C43H48N6O10 — CID 160907290

IUPAC(2S)-2-amino-3-(4-nitrophenyl)propanoic acid;benzyl N-[(2R)-1-(4-aminophenyl)propan-2-yl]carbamate;benzyl N-[(2R)-1-(4-nitrophenyl)propan-2-yl]carbamate
SMILESC[C@H](Cc1ccc(N)cc1)NC(=O)OCc1ccccc1.C[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCc1ccccc1.N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C17H18N2O4.C17H20N2O2.C9H10N2O4/c1-13(11-14-7-9-16(10-8-14)19(21)22)18-17(20)23-12-15-5-3-2-4-6-15;1-13(11-14-7-9-16(18)10-8-14)19-17(20)21-12-15-5-3-2-4-6-15;10-8(9(12)13)5-6-1-3-7(4-2-6)11(14)15/h2-10,13H,11-12H2,1H3,(H,18,20);2-10,13H,11-12,18H2,1H3,(H,19,20);1-4,8H,5,10H2,(H,12,13)/t2*13-;8-/m110/s1
InChIKeySQHQWVXMFPREST-LGEVXJBESA-N
MW808.89 g/mol
LogP7.13
Rot. Bonds15

About (2S)-2-amino-3-(4-nitrophenyl)propanoic acid;benzyl N-[(2R)-1-(4-aminophenyl)propan-2-yl]carbamate;benzyl N-[(2R)-1-(4-nitrophenyl)propan-2-yl]carbamate

(2S)-2-amino-3-(4-nitrophenyl)propanoic acid;benzyl N-[(2R)-1-(4-aminophenyl)propan-2-yl]carbamate;benzyl N-[(2R)-1-(4-nitrophenyl)propan-2-yl]carbamate (PubChem CID 160907290) has the molecular formula C43H48N6O10 and a molecular weight of 808.89 g/mol. Its IUPAC name is (2S)-2-amino-3-(4-nitrophenyl)propanoic acid;benzyl N-[(2R)-1-(4-aminophenyl)propan-2-yl]carbamate;benzyl N-[(2R)-1-(4-nitrophenyl)propan-2-yl]carbamate.

Molecular Properties

Compound Name(2S)-2-amino-3-(4-nitrophenyl)propanoic acid;benzyl N-[(2R)-1-(4-aminophenyl)propan-2-yl]carbamate;benzyl N-[(2R)-1-(4-nitrophenyl)propan-2-yl]carbamate
PubChem CID160907290
Molecular FormulaC43H48N6O10
Molecular Weight808.89 g/mol
Exact Mass808.34
IUPAC Name(2S)-2-amino-3-(4-nitrophenyl)propanoic acid;benzyl N-[(2R)-1-(4-aminophenyl)propan-2-yl]carbamate;benzyl N-[(2R)-1-(4-nitrophenyl)propan-2-yl]carbamate
SMILESC[C@H](Cc1ccc(N)cc1)NC(=O)OCc1ccccc1.C[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCc1ccccc1.N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C17H18N2O4.C17H20N2O2.C9H10N2O4/c1-13(11-14-7-9-16(10-8-14)19(21)22)18-17(20)23-12-15-5-3-2-4-6-15;1-13(11-14-7-9-16(18)10-8-14)19-17(20)21-12-15-5-3-2-4-6-15;10-8(9(12)13)5-6-1-3-7(4-2-6)11(14)15/h2-10,13H,11-12H2,1H3,(H,18,20);2-10,13H,11-12,18H2,1H3,(H,19,20);1-4,8H,5,10H2,(H,12,13)/t2*13-;8-/m110/s1
InChIKeySQHQWVXMFPREST-LGEVXJBESA-N
XLogP7.13
TPSA252.28 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500808.89
LogP ≤ 57.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', '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 (2S)-2-amino-3-(4-nitrophenyl)propanoic acid;benzyl N-[(2R)-1-(4-aminophenyl)propan-2-yl]carbamate;benzyl N-[(2R)-1-(4-nitrophenyl)propan-2-yl]carbamate with MolForge

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Related Compounds

benzyl N-[(2S)-1-[[(2S)-butan-2-yl]amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate
CID 126011117
(4-nitrophenyl)methyl (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 51905805
2-amino-3-(4-nitrophenyl)propanoic acid;ethane;methane
CID 143611582
(4-nitrophenyl)methyl 2-[(4-nitrophenyl)methoxycarbonylamino]propanoate
CID 173439423
(2S)-3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309274
methyl (2R)-2-[(4-nitrophenyl)methoxycarbonylamino]propanoate
CID 11822081
3-[(4-nitrophenyl)methyl]-2,6-bis(phenylmethoxycarbonylamino)heptanedioic acid
CID 70378280
benzyl 2-[[(2S)-2-[[(2S)-2-amino-3-(4-nitrophenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]acetate
CID 175714509
(4-aminophenyl)methyl acetate;(4-nitrophenyl)methyl acetate
CID 159369560
2,2-bis(4-nitrophenyl)-N-(1-phenylpropan-2-yl)acetamide
CID 3104542
benzyl N-[(2R)-1-[4-[(2S)-2,3-dihydroxypropyl]phenyl]propan-2-yl]carbamate
CID 59963897
(4-nitrophenyl)methyl N-(2-methylpropyl)carbamate
CID 22367016

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(4-nitrophenyl)propanoic acid;benzyl N-[(2R)-1-(4-aminophenyl)propan-2-yl]carbamate;benzyl N-[(2R)-1-(4-nitrophenyl)propan-2-yl]carbamate?
The IUPAC name of (2S)-2-amino-3-(4-nitrophenyl)propanoic acid;benzyl N-[(2R)-1-(4-aminophenyl)propan-2-yl]carbamate;benzyl N-[(2R)-1-(4-nitrophenyl)propan-2-yl]carbamate (CID 160907290) is (2S)-2-amino-3-(4-nitrophenyl)propanoic acid;benzyl N-[(2R)-1-(4-aminophenyl)propan-2-yl]carbamate;benzyl N-[(2R)-1-(4-nitrophenyl)propan-2-yl]carbamate.
What is the SMILES notation for (2S)-2-amino-3-(4-nitrophenyl)propanoic acid;benzyl N-[(2R)-1-(4-aminophenyl)propan-2-yl]carbamate;benzyl N-[(2R)-1-(4-nitrophenyl)propan-2-yl]carbamate?
The canonical SMILES for (2S)-2-amino-3-(4-nitrophenyl)propanoic acid;benzyl N-[(2R)-1-(4-aminophenyl)propan-2-yl]carbamate;benzyl N-[(2R)-1-(4-nitrophenyl)propan-2-yl]carbamate is C[C@H](Cc1ccc(N)cc1)NC(=O)OCc1ccccc1.C[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCc1ccccc1.N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(4-nitrophenyl)propanoic acid;benzyl N-[(2R)-1-(4-aminophenyl)propan-2-yl]carbamate;benzyl N-[(2R)-1-(4-nitrophenyl)propan-2-yl]carbamate?
The InChIKey is SQHQWVXMFPREST-LGEVXJBESA-N. The full InChI is InChI=1S/C17H18N2O4.C17H20N2O2.C9H10N2O4/c1-13(11-14-7-9-16(10-8-14)19(21)22)18-17(20)23-12-15-5-3-2-4-6-15;1-13(11-14-7-9-16(18)10-8-14)19-17(20)21-12-15-5-3-2-4-6-15;10-8(9(12)13)5-6-1-3-7(4-2-6)11(14)15/h2-10,13H,11-12H2,1H3,(H,18,20);2-10,13H,11-12,18H2,1H3,(H,19,20);1-4,8H,5,10H2,(H,12,13)/t2*13-;8-/m110/s1.
What are the key properties of (2S)-2-amino-3-(4-nitrophenyl)propanoic acid;benzyl N-[(2R)-1-(4-aminophenyl)propan-2-yl]carbamate;benzyl N-[(2R)-1-(4-nitrophenyl)propan-2-yl]carbamate?
(2S)-2-amino-3-(4-nitrophenyl)propanoic acid;benzyl N-[(2R)-1-(4-aminophenyl)propan-2-yl]carbamate;benzyl N-[(2R)-1-(4-nitrophenyl)propan-2-yl]carbamate has a molecular weight of 808.89 g/mol, XLogP of 7.13, 15 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(4-nitrophenyl)propanoic acid;benzyl N-[(2R)-1-(4-aminophenyl)propan-2-yl]carbamate;benzyl N-[(2R)-1-(4-nitrophenyl)propan-2-yl]carbamate is sourced from PubChem (CID 160907290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).