(2S)-2-(2-nitrophenyl)butanoic acid

C10H11NO4 — CID 93333341

IUPAC(2S)-2-(2-nitrophenyl)butanoic acid
SMILESCC[C@H](C(=O)O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C10H11NO4/c1-2-7(10(12)13)8-5-3-4-6-9(8)11(14)15/h3-7H,2H2,1H3,(H,12,13)/t7-/m0/s1
InChIKeyZAQJJAIJSZCNLQ-ZETCQYMHSA-N
MW209.20 g/mol
LogP2.17
Rot. Bonds4

About (2S)-2-(2-nitrophenyl)butanoic acid

(2S)-2-(2-nitrophenyl)butanoic acid (PubChem CID 93333341) has the molecular formula C10H11NO4 and a molecular weight of 209.20 g/mol. Its IUPAC name is (2S)-2-(2-nitrophenyl)butanoic acid.

Molecular Properties

Compound Name(2S)-2-(2-nitrophenyl)butanoic acid
PubChem CID93333341
Molecular FormulaC10H11NO4
Molecular Weight209.20 g/mol
Exact Mass209.07
IUPAC Name(2S)-2-(2-nitrophenyl)butanoic acid
SMILESCC[C@H](C(=O)O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C10H11NO4/c1-2-7(10(12)13)8-5-3-4-6-9(8)11(14)15/h3-7H,2H2,1H3,(H,12,13)/t7-/m0/s1
InChIKeyZAQJJAIJSZCNLQ-ZETCQYMHSA-N
XLogP2.17
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.20
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-2-(2-nitrophenyl)butanoic 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

1,5-dibromo-2,4-bis(2-nitrophenyl)pentan-3-one
CID 152545719
2-(4-methylsulfonyl-2-nitrophenyl)butanoic acid
CID 104572128
2-(2-nitrophenyl)propanedioic acid
CID 18413218
2-(8-nitroquinolin-4-yl)butanoic acid
CID 113428090
(2S)-2-bromo-2-(2-nitrophenyl)acetic acid
CID 97170538
2-(dimethylamino)-2-(2-nitrophenyl)acetic acid
CID 84749158
3-amino-2-(2-nitrophenyl)butanoic acid
CID 67114561
1-(2-nitrophenyl)propane-1,2-diol
CID 10943439
2-(2-nitrophenyl)sulfanylbutanoic acid
CID 43808907
[3-methyl-1-(2-nitrophenyl)-2-oxopentyl] acetate
CID 11391824
2-(4-fluoro-5-methyl-2-nitrophenyl)butanoic acid
CID 103594649
2-[butyl(ethyl)amino]-2-(2-nitrophenyl)acetic acid
CID 84749136

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-nitrophenyl)butanoic acid?
The IUPAC name of (2S)-2-(2-nitrophenyl)butanoic acid (CID 93333341) is (2S)-2-(2-nitrophenyl)butanoic acid.
What is the SMILES notation for (2S)-2-(2-nitrophenyl)butanoic acid?
The canonical SMILES for (2S)-2-(2-nitrophenyl)butanoic acid is CC[C@H](C(=O)O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of (2S)-2-(2-nitrophenyl)butanoic acid?
The InChIKey is ZAQJJAIJSZCNLQ-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H11NO4/c1-2-7(10(12)13)8-5-3-4-6-9(8)11(14)15/h3-7H,2H2,1H3,(H,12,13)/t7-/m0/s1.
What are the key properties of (2S)-2-(2-nitrophenyl)butanoic acid?
(2S)-2-(2-nitrophenyl)butanoic acid has a molecular weight of 209.20 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-nitrophenyl)butanoic acid is sourced from PubChem (CID 93333341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).