(2S)-2-(cyclopentanecarbonylamino)-3-(4-nitrophenyl)propanoic acid

C15H18N2O5 — CID 163717216

IUPAC(2S)-2-(cyclopentanecarbonylamino)-3-(4-nitrophenyl)propanoic acid
SMILESO=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)C1CCCC1
InChIInChI=1S/C15H18N2O5/c18-14(11-3-1-2-4-11)16-13(15(19)20)9-10-5-7-12(8-6-10)17(21)22/h5-8,11,13H,1-4,9H2,(H,16,18)(H,19,20)/t13-/m0/s1
InChIKeyKOKKVYWTGHCSIC-ZDUSSCGKSA-N
MW306.32 g/mol
LogP1.90
Rot. Bonds6

About (2S)-2-(cyclopentanecarbonylamino)-3-(4-nitrophenyl)propanoic acid

(2S)-2-(cyclopentanecarbonylamino)-3-(4-nitrophenyl)propanoic acid (PubChem CID 163717216) has the molecular formula C15H18N2O5 and a molecular weight of 306.32 g/mol. Its IUPAC name is (2S)-2-(cyclopentanecarbonylamino)-3-(4-nitrophenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(cyclopentanecarbonylamino)-3-(4-nitrophenyl)propanoic acid
PubChem CID163717216
Molecular FormulaC15H18N2O5
Molecular Weight306.32 g/mol
Exact Mass306.12
IUPAC Name(2S)-2-(cyclopentanecarbonylamino)-3-(4-nitrophenyl)propanoic acid
SMILESO=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)C1CCCC1
InChIInChI=1S/C15H18N2O5/c18-14(11-3-1-2-4-11)16-13(15(19)20)9-10-5-7-12(8-6-10)17(21)22/h5-8,11,13H,1-4,9H2,(H,16,18)(H,19,20)/t13-/m0/s1
InChIKeyKOKKVYWTGHCSIC-ZDUSSCGKSA-N
XLogP1.90
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-2-(cyclopentanecarbonylamino)-3-(4-nitrophenyl)propanoic acid 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

2-(cyclooctanecarbonylamino)-3-phenylpropanoic acid
CID 120512134
2-(hydroxyamino)-3-(4-nitrophenyl)propanoic acid
CID 87126063
(2S)-3-(4-nitrophenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 54228721
(2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-(4-nitrophenyl)propanoic acid
CID 21349552
2-[(2-methoxy-2-oxoacetyl)amino]-3-(4-nitrophenyl)propanoic acid
CID 175282105
(2S)-3-(4-hydroxyphenyl)-2-[(4-nitrobenzoyl)amino]propanoic acid
CID 102317776
(2S)-2-(cyclohexanecarbonylamino)-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
CID 142014823
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)(113C)propanoic acid
CID 165413550
tert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate
CID 11754780
(4-nitrophenyl)methyl (2S)-4-methyl-2-[(4-methylcyclohexanecarbonyl)amino]pentanoate
CID 7316767
(2S)-3-(4-bromophenyl)-2-[[(2S)-5-hydroxy-1-(4-nitrophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 146458801
3-(4-hydroxyphenyl)-2-(oxane-4-carbonylamino)propanoic acid
CID 43209785

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(cyclopentanecarbonylamino)-3-(4-nitrophenyl)propanoic acid?
The IUPAC name of (2S)-2-(cyclopentanecarbonylamino)-3-(4-nitrophenyl)propanoic acid (CID 163717216) is (2S)-2-(cyclopentanecarbonylamino)-3-(4-nitrophenyl)propanoic acid.
What is the SMILES notation for (2S)-2-(cyclopentanecarbonylamino)-3-(4-nitrophenyl)propanoic acid?
The canonical SMILES for (2S)-2-(cyclopentanecarbonylamino)-3-(4-nitrophenyl)propanoic acid is O=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)C1CCCC1.
What is the InChIKey of (2S)-2-(cyclopentanecarbonylamino)-3-(4-nitrophenyl)propanoic acid?
The InChIKey is KOKKVYWTGHCSIC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H18N2O5/c18-14(11-3-1-2-4-11)16-13(15(19)20)9-10-5-7-12(8-6-10)17(21)22/h5-8,11,13H,1-4,9H2,(H,16,18)(H,19,20)/t13-/m0/s1.
What are the key properties of (2S)-2-(cyclopentanecarbonylamino)-3-(4-nitrophenyl)propanoic acid?
(2S)-2-(cyclopentanecarbonylamino)-3-(4-nitrophenyl)propanoic acid has a molecular weight of 306.32 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(cyclopentanecarbonylamino)-3-(4-nitrophenyl)propanoic acid is sourced from PubChem (CID 163717216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).