(2S)-3-(4-hydroxyphenyl)-2-[(4-nitrobenzoyl)amino]propanoic acid

C16H14N2O6 — CID 102317776

IUPAC(2S)-3-(4-hydroxyphenyl)-2-[(4-nitrobenzoyl)amino]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(O)cc1)C(=O)O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H14N2O6/c19-13-7-1-10(2-8-13)9-14(16(21)22)17-15(20)11-3-5-12(6-4-11)18(23)24/h1-8,14,19H,9H2,(H,17,20)(H,21,22)/t14-/m0/s1
InChIKeyDHKFPVJMZPUAFS-AWEZNQCLSA-N
MW330.30 g/mol
LogP1.73
Rot. Bonds6

About (2S)-3-(4-hydroxyphenyl)-2-[(4-nitrobenzoyl)amino]propanoic acid

(2S)-3-(4-hydroxyphenyl)-2-[(4-nitrobenzoyl)amino]propanoic acid (PubChem CID 102317776) has the molecular formula C16H14N2O6 and a molecular weight of 330.30 g/mol. Its IUPAC name is (2S)-3-(4-hydroxyphenyl)-2-[(4-nitrobenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-hydroxyphenyl)-2-[(4-nitrobenzoyl)amino]propanoic acid
PubChem CID102317776
Molecular FormulaC16H14N2O6
Molecular Weight330.30 g/mol
Exact Mass330.09
IUPAC Name(2S)-3-(4-hydroxyphenyl)-2-[(4-nitrobenzoyl)amino]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(O)cc1)C(=O)O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H14N2O6/c19-13-7-1-10(2-8-13)9-14(16(21)22)17-15(20)11-3-5-12(6-4-11)18(23)24/h1-8,14,19H,9H2,(H,17,20)(H,21,22)/t14-/m0/s1
InChIKeyDHKFPVJMZPUAFS-AWEZNQCLSA-N
XLogP1.73
TPSA129.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.30
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 3417680
(4-nitrophenyl) (2S)-2-benzamido-3-(4-hydroxyphenyl)propanoate
CID 100958295
(2R)-2-benzamido-3-(4-hydroxyphenyl)propanoic acid
CID 784806
(2S)-2-[(4-aminobenzoyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 12804970
2-[(4-bromobenzoyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 16773465
(2S)-2-[[4-(bromomethyl)benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 59127039
(2R)-6-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-[(4-nitrobenzoyl)amino]hexanoic acid
CID 11294073
(2S)-3-(4-hydroxyphenyl)-2-[[3-(4-nitrophenyl)-3-oxopropyl]amino]propanoic acid
CID 3070201
(2R)-2-[(3,5-dinitrobenzoyl)amino]-3-phenylpropanoic acid
CID 7039897
2-(hydroxyamino)-3-(4-nitrophenyl)propanoic acid
CID 87126063
(2S)-2-[(2,6-dimethylbenzoyl)amino]-3-(4-nitrophenyl)propanoic acid
CID 139981275
4-methyl-2-[(4-nitrobenzoyl)amino]pentanoic acid
CID 16794620

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-hydroxyphenyl)-2-[(4-nitrobenzoyl)amino]propanoic acid?
The IUPAC name of (2S)-3-(4-hydroxyphenyl)-2-[(4-nitrobenzoyl)amino]propanoic acid (CID 102317776) is (2S)-3-(4-hydroxyphenyl)-2-[(4-nitrobenzoyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-(4-hydroxyphenyl)-2-[(4-nitrobenzoyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-(4-hydroxyphenyl)-2-[(4-nitrobenzoyl)amino]propanoic acid is O=C(N[C@@H](Cc1ccc(O)cc1)C(=O)O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2S)-3-(4-hydroxyphenyl)-2-[(4-nitrobenzoyl)amino]propanoic acid?
The InChIKey is DHKFPVJMZPUAFS-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H14N2O6/c19-13-7-1-10(2-8-13)9-14(16(21)22)17-15(20)11-3-5-12(6-4-11)18(23)24/h1-8,14,19H,9H2,(H,17,20)(H,21,22)/t14-/m0/s1.
What are the key properties of (2S)-3-(4-hydroxyphenyl)-2-[(4-nitrobenzoyl)amino]propanoic acid?
(2S)-3-(4-hydroxyphenyl)-2-[(4-nitrobenzoyl)amino]propanoic acid has a molecular weight of 330.30 g/mol, XLogP of 1.73, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-hydroxyphenyl)-2-[(4-nitrobenzoyl)amino]propanoic acid is sourced from PubChem (CID 102317776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).