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

C17H16N2O6 — CID 709739

IUPAC(3S)-3-(4-methoxyphenyl)-3-[(3-nitrobenzoyl)amino]propanoic acid
SMILESCOc1ccc([C@H](CC(=O)O)NC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H16N2O6/c1-25-14-7-5-11(6-8-14)15(10-16(20)21)18-17(22)12-3-2-4-13(9-12)19(23)24/h2-9,15H,10H2,1H3,(H,18,22)(H,20,21)/t15-/m0/s1
InChIKeySVHWGYATCSUPBY-HNNXBMFYSA-N
MW344.32 g/mol
LogP2.55
Rot. Bonds7

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

(3S)-3-(4-methoxyphenyl)-3-[(3-nitrobenzoyl)amino]propanoic acid (PubChem CID 709739) has the molecular formula C17H16N2O6 and a molecular weight of 344.32 g/mol. Its IUPAC name is (3S)-3-(4-methoxyphenyl)-3-[(3-nitrobenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-(4-methoxyphenyl)-3-[(3-nitrobenzoyl)amino]propanoic acid
PubChem CID709739
Molecular FormulaC17H16N2O6
Molecular Weight344.32 g/mol
Exact Mass344.10
IUPAC Name(3S)-3-(4-methoxyphenyl)-3-[(3-nitrobenzoyl)amino]propanoic acid
SMILESCOc1ccc([C@H](CC(=O)O)NC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H16N2O6/c1-25-14-7-5-11(6-8-14)15(10-16(20)21)18-17(22)12-3-2-4-13(9-12)19(23)24/h2-9,15H,10H2,1H3,(H,18,22)(H,20,21)/t15-/m0/s1
InChIKeySVHWGYATCSUPBY-HNNXBMFYSA-N
XLogP2.55
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 52.55
H-Bond Donors ≤ 52
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

methyl (3R)-3-[(3-nitrobenzoyl)amino]-3-phenylpropanoate
CID 40856388
3-(4-methoxyphenyl)-3-[(3-methylbenzoyl)amino]propanoic acid
CID 3369154
(3S)-3-[(3-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoate
CID 7044662
3-[(4-chloro-3-nitrobenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid
CID 5006095
(3R)-3-[[2-(4-methoxyphenyl)acetyl]amino]-3-(3-nitrophenyl)propanoic acid
CID 1271486
ethyl (3R)-3-(4-methylphenyl)-3-[(3-nitrobenzoyl)amino]propanoate
CID 7310583
3-[(3-cyanobenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid
CID 154775247
3-(4-methoxyphenyl)-3-(3-nitroanilino)-1-phenylpropan-1-one
CID 132592363
3-(4-tert-butylphenyl)-3-[(3-methoxybenzoyl)amino]propanoic acid
CID 3537441
N-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 9255540
[2-(3-nitrophenyl)-2-oxoethyl] (3S)-3-benzamido-3-phenylpropanoate
CID 126009260
3-[(4-methoxybenzoyl)amino]-3-(4-methoxyphenyl)propanoate
CID 3455324

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-methoxyphenyl)-3-[(3-nitrobenzoyl)amino]propanoic acid?
The IUPAC name of (3S)-3-(4-methoxyphenyl)-3-[(3-nitrobenzoyl)amino]propanoic acid (CID 709739) is (3S)-3-(4-methoxyphenyl)-3-[(3-nitrobenzoyl)amino]propanoic acid.
What is the SMILES notation for (3S)-3-(4-methoxyphenyl)-3-[(3-nitrobenzoyl)amino]propanoic acid?
The canonical SMILES for (3S)-3-(4-methoxyphenyl)-3-[(3-nitrobenzoyl)amino]propanoic acid is COc1ccc([C@H](CC(=O)O)NC(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of (3S)-3-(4-methoxyphenyl)-3-[(3-nitrobenzoyl)amino]propanoic acid?
The InChIKey is SVHWGYATCSUPBY-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H16N2O6/c1-25-14-7-5-11(6-8-14)15(10-16(20)21)18-17(22)12-3-2-4-13(9-12)19(23)24/h2-9,15H,10H2,1H3,(H,18,22)(H,20,21)/t15-/m0/s1.
What are the key properties of (3S)-3-(4-methoxyphenyl)-3-[(3-nitrobenzoyl)amino]propanoic acid?
(3S)-3-(4-methoxyphenyl)-3-[(3-nitrobenzoyl)amino]propanoic acid has a molecular weight of 344.32 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-methoxyphenyl)-3-[(3-nitrobenzoyl)amino]propanoic acid is sourced from PubChem (CID 709739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).