2-(3-aminophenyl)-3-oxobutanoic acid

C10H11NO3 — CID 141079800

IUPAC2-(3-aminophenyl)-3-oxobutanoic acid
SMILESCC(=O)C(C(=O)O)c1cccc(N)c1
InChIInChI=1S/C10H11NO3/c1-6(12)9(10(13)14)7-3-2-4-8(11)5-7/h2-5,9H,11H2,1H3,(H,13,14)
InChIKeyVPSFEDHUQVXRDN-UHFFFAOYSA-N
MW193.20 g/mol
LogP1.03
Rot. Bonds3

About 2-(3-aminophenyl)-3-oxobutanoic acid

2-(3-aminophenyl)-3-oxobutanoic acid (PubChem CID 141079800) has the molecular formula C10H11NO3 and a molecular weight of 193.20 g/mol. Its IUPAC name is 2-(3-aminophenyl)-3-oxobutanoic acid.

Molecular Properties

Compound Name2-(3-aminophenyl)-3-oxobutanoic acid
PubChem CID141079800
Molecular FormulaC10H11NO3
Molecular Weight193.20 g/mol
Exact Mass193.07
IUPAC Name2-(3-aminophenyl)-3-oxobutanoic acid
SMILESCC(=O)C(C(=O)O)c1cccc(N)c1
InChIInChI=1S/C10H11NO3/c1-6(12)9(10(13)14)7-3-2-4-8(11)5-7/h2-5,9H,11H2,1H3,(H,13,14)
InChIKeyVPSFEDHUQVXRDN-UHFFFAOYSA-N
XLogP1.03
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.20
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-oxo-2-(3-phenylphenyl)butanoic acid
CID 139972260
2-(3-chlorophenyl)-3-oxobutanoic acid
CID 118537968
2-[3-(dicarboxymethyl)phenyl]propanedioic acid
CID 90984289
2-(3-aminophenyl)-3,3-dimethylbutanoic acid
CID 151643541
(2R)-2-(3-aminophenyl)-2-methoxyacetic acid
CID 67007354
2-(3-aminophenyl)pentanoic acid
CID 119088607
(2R)-2-(3-aminophenyl)-2-hydroxyacetamide
CID 129410054
2-(3-aminophenyl)propanoate
CID 71650577
2-(3-aminophenyl)-2-cyclobutylacetic acid
CID 166080335
3-aminophenol;2-methylpropanoic acid
CID 70507875
(2R)-2-amino-3-(3-aminophenyl)propanoic acid;dihydrochloride
CID 168719794
(2S)-2-amino-3-(3-aminophenyl)propanoic acid;dihydrochloride
CID 118989386

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminophenyl)-3-oxobutanoic acid?
The IUPAC name of 2-(3-aminophenyl)-3-oxobutanoic acid (CID 141079800) is 2-(3-aminophenyl)-3-oxobutanoic acid.
What is the SMILES notation for 2-(3-aminophenyl)-3-oxobutanoic acid?
The canonical SMILES for 2-(3-aminophenyl)-3-oxobutanoic acid is CC(=O)C(C(=O)O)c1cccc(N)c1.
What is the InChIKey of 2-(3-aminophenyl)-3-oxobutanoic acid?
The InChIKey is VPSFEDHUQVXRDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO3/c1-6(12)9(10(13)14)7-3-2-4-8(11)5-7/h2-5,9H,11H2,1H3,(H,13,14).
What are the key properties of 2-(3-aminophenyl)-3-oxobutanoic acid?
2-(3-aminophenyl)-3-oxobutanoic acid has a molecular weight of 193.20 g/mol, XLogP of 1.03, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminophenyl)-3-oxobutanoic acid is sourced from PubChem (CID 141079800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).