(2S)-2-hydroxy-5-[(4-nitrophenyl)methoxycarbonylamino]pentanoic acid

C13H16N2O7 — CID 139627176

IUPAC(2S)-2-hydroxy-5-[(4-nitrophenyl)methoxycarbonylamino]pentanoic acid
SMILESO=C(NCCC[C@H](O)C(=O)O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H16N2O7/c16-11(12(17)18)2-1-7-14-13(19)22-8-9-3-5-10(6-4-9)15(20)21/h3-6,11,16H,1-2,7-8H2,(H,14,19)(H,17,18)/t11-/m0/s1
InChIKeyCAGGRRKAOFRINE-NSHDSACASA-N
MW312.28 g/mol
LogP1.05
Rot. Bonds8

About (2S)-2-hydroxy-5-[(4-nitrophenyl)methoxycarbonylamino]pentanoic acid

(2S)-2-hydroxy-5-[(4-nitrophenyl)methoxycarbonylamino]pentanoic acid (PubChem CID 139627176) has the molecular formula C13H16N2O7 and a molecular weight of 312.28 g/mol. Its IUPAC name is (2S)-2-hydroxy-5-[(4-nitrophenyl)methoxycarbonylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-5-[(4-nitrophenyl)methoxycarbonylamino]pentanoic acid
PubChem CID139627176
Molecular FormulaC13H16N2O7
Molecular Weight312.28 g/mol
Exact Mass312.10
IUPAC Name(2S)-2-hydroxy-5-[(4-nitrophenyl)methoxycarbonylamino]pentanoic acid
SMILESO=C(NCCC[C@H](O)C(=O)O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H16N2O7/c16-11(12(17)18)2-1-7-14-13(19)22-8-9-3-5-10(6-4-9)15(20)21/h3-6,11,16H,1-2,7-8H2,(H,14,19)(H,17,18)/t11-/m0/s1
InChIKeyCAGGRRKAOFRINE-NSHDSACASA-N
XLogP1.05
TPSA139.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.28
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl)methyl N-(2-sulfanylethyl)carbamate
CID 3017625
(4-nitrophenyl)methyl (2R)-2,6-bis(phenylmethoxycarbonylamino)hexanoate
CID 124668789
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(4-nitrophenyl)methoxycarbonylamino]hexanoic acid
CID 15159712
(4-nitrophenyl)methyl N-[(4-nitrophenyl)methyl]carbamate
CID 158564430
(4-nitrophenyl)methyl N-(2-methylpropyl)carbamate
CID 22367016
2-(difluoromethyl)-2,5-bis[(4-nitrophenyl)methoxycarbonylamino]pentanoic acid
CID 71449794
(4-nitrophenyl)methyl N-(6-phosphonooxyhexyl)carbamate
CID 66606031
(4-nitrophenyl)methyl N-(3-thiophen-2-ylpropyl)carbamate
CID 70512466
(2S)-2-[3-[(1S)-1-carboxy-5-[(4-nitrophenyl)methoxycarbonylamino]pentyl]-2,4,6-trioxo-1,3-diazinan-1-yl]pentanedioic acid
CID 71275712
6-amino-2-[(4-nitrophenyl)methoxycarbonylamino]hexanoic acid
CID 23105134
(4-nitrophenyl)methyl N-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoylamino]propyl]carbamate
CID 139647391
benzyl N-[(3S)-3-(4-nitroanilino)-3-phenylpropyl]carbamate
CID 135026679

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-5-[(4-nitrophenyl)methoxycarbonylamino]pentanoic acid?
The IUPAC name of (2S)-2-hydroxy-5-[(4-nitrophenyl)methoxycarbonylamino]pentanoic acid (CID 139627176) is (2S)-2-hydroxy-5-[(4-nitrophenyl)methoxycarbonylamino]pentanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-5-[(4-nitrophenyl)methoxycarbonylamino]pentanoic acid?
The canonical SMILES for (2S)-2-hydroxy-5-[(4-nitrophenyl)methoxycarbonylamino]pentanoic acid is O=C(NCCC[C@H](O)C(=O)O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2S)-2-hydroxy-5-[(4-nitrophenyl)methoxycarbonylamino]pentanoic acid?
The InChIKey is CAGGRRKAOFRINE-NSHDSACASA-N. The full InChI is InChI=1S/C13H16N2O7/c16-11(12(17)18)2-1-7-14-13(19)22-8-9-3-5-10(6-4-9)15(20)21/h3-6,11,16H,1-2,7-8H2,(H,14,19)(H,17,18)/t11-/m0/s1.
What are the key properties of (2S)-2-hydroxy-5-[(4-nitrophenyl)methoxycarbonylamino]pentanoic acid?
(2S)-2-hydroxy-5-[(4-nitrophenyl)methoxycarbonylamino]pentanoic acid has a molecular weight of 312.28 g/mol, XLogP of 1.05, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-5-[(4-nitrophenyl)methoxycarbonylamino]pentanoic acid is sourced from PubChem (CID 139627176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).