3-(2-benzylanilino)-3-oxopropanoic acid

C16H15NO3 — CID 62230739

IUPAC3-(2-benzylanilino)-3-oxopropanoic acid
SMILESO=C(O)CC(=O)Nc1ccccc1Cc1ccccc1
InChIInChI=1S/C16H15NO3/c18-15(11-16(19)20)17-14-9-5-4-8-13(14)10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,17,18)(H,19,20)
InChIKeyDJCAOHZJBMJGAG-UHFFFAOYSA-N
MW269.30 g/mol
LogP2.69
Rot. Bonds5

About 3-(2-benzylanilino)-3-oxopropanoic acid

3-(2-benzylanilino)-3-oxopropanoic acid (PubChem CID 62230739) has the molecular formula C16H15NO3 and a molecular weight of 269.30 g/mol. Its IUPAC name is 3-(2-benzylanilino)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(2-benzylanilino)-3-oxopropanoic acid
PubChem CID62230739
Molecular FormulaC16H15NO3
Molecular Weight269.30 g/mol
Exact Mass269.11
IUPAC Name3-(2-benzylanilino)-3-oxopropanoic acid
SMILESO=C(O)CC(=O)Nc1ccccc1Cc1ccccc1
InChIInChI=1S/C16H15NO3/c18-15(11-16(19)20)17-14-9-5-4-8-13(14)10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,17,18)(H,19,20)
InChIKeyDJCAOHZJBMJGAG-UHFFFAOYSA-N
XLogP2.69
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,N'-bis(2-benzylphenyl)oxamide
CID 2749119
N-(2-benzylphenyl)-2-(4-methylphenyl)acetamide
CID 9192456
N-(2-benzylphenyl)-4-hydroxybutanamide
CID 79205131
N-(2-benzylphenyl)-3-(2-fluorophenyl)propanamide
CID 9397387
N-(2-benzylphenyl)-2-(2,3-dimethylanilino)acetamide
CID 9080869
N-(2-benzylphenyl)-2-(2-nitrophenyl)acetamide
CID 26880181
3-(2-hydroxyanilino)-3-oxopropanoic acid
CID 69016240
(2S)-2-amino-N-(2-benzylphenyl)propanamide
CID 770490
N-(2-benzylphenyl)-2-[2-hydroxyethyl(methyl)amino]acetamide
CID 110880689
N-[2-(methylaminomethyl)phenyl]-2-phenylacetamide
CID 43601028
[2-(2-benzylanilino)-2-oxoethyl] (2S)-2-phenylbutanoate
CID 7811096
[(2R)-1-(2-benzylanilino)-1-oxo-3-phenylpropan-2-yl]azanium
CID 6941331

Frequently Asked Questions

What is the IUPAC name of 3-(2-benzylanilino)-3-oxopropanoic acid?
The IUPAC name of 3-(2-benzylanilino)-3-oxopropanoic acid (CID 62230739) is 3-(2-benzylanilino)-3-oxopropanoic acid.
What is the SMILES notation for 3-(2-benzylanilino)-3-oxopropanoic acid?
The canonical SMILES for 3-(2-benzylanilino)-3-oxopropanoic acid is O=C(O)CC(=O)Nc1ccccc1Cc1ccccc1.
What is the InChIKey of 3-(2-benzylanilino)-3-oxopropanoic acid?
The InChIKey is DJCAOHZJBMJGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3/c18-15(11-16(19)20)17-14-9-5-4-8-13(14)10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,17,18)(H,19,20).
What are the key properties of 3-(2-benzylanilino)-3-oxopropanoic acid?
3-(2-benzylanilino)-3-oxopropanoic acid has a molecular weight of 269.30 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-benzylanilino)-3-oxopropanoic acid is sourced from PubChem (CID 62230739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).