2-amino-3-(4-chlorophenyl)-3-oxo-2-phenylpropanoic acid

C15H12ClNO3 — CID 69400061

IUPAC2-amino-3-(4-chlorophenyl)-3-oxo-2-phenylpropanoic acid
SMILESNC(C(=O)O)(C(=O)c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C15H12ClNO3/c16-12-8-6-10(7-9-12)13(18)15(17,14(19)20)11-4-2-1-3-5-11/h1-9H,17H2,(H,19,20)
InChIKeyKJLFMGNVDVUSJW-UHFFFAOYSA-N
MW289.72 g/mol
LogP2.46
Rot. Bonds4

About 2-amino-3-(4-chlorophenyl)-3-oxo-2-phenylpropanoic acid

2-amino-3-(4-chlorophenyl)-3-oxo-2-phenylpropanoic acid (PubChem CID 69400061) has the molecular formula C15H12ClNO3 and a molecular weight of 289.72 g/mol. Its IUPAC name is 2-amino-3-(4-chlorophenyl)-3-oxo-2-phenylpropanoic acid.

Molecular Properties

Compound Name2-amino-3-(4-chlorophenyl)-3-oxo-2-phenylpropanoic acid
PubChem CID69400061
Molecular FormulaC15H12ClNO3
Molecular Weight289.72 g/mol
Exact Mass289.05
IUPAC Name2-amino-3-(4-chlorophenyl)-3-oxo-2-phenylpropanoic acid
SMILESNC(C(=O)O)(C(=O)c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C15H12ClNO3/c16-12-8-6-10(7-9-12)13(18)15(17,14(19)20)11-4-2-1-3-5-11/h1-9H,17H2,(H,19,20)
InChIKeyKJLFMGNVDVUSJW-UHFFFAOYSA-N
XLogP2.46
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.72
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-2-methyl-2-phenylpropan-1-one
CID 43160394
cesium;4-chlorobenzoic acid;fluoride
CID 175696882
2,2-bis(4-chlorophenyl)-1-phenyl-2-sulfanylethanone
CID 18982559
1-chloro-4-[1-(4-chlorophenyl)ethenyl]benzene;2,2-dichloro-2-phenylacetic acid
CID 70269742
4-chloro(13C)benzoic acid
CID 66995527
bis(4-chlorophenyl)-phenylmethanamine
CID 134589032
1-chloro-4-tritylbenzene
CID 14737307
(2R)-2-amino-3-methoxy-3-oxo-2-phenylpropanoic acid
CID 66823925
2-chloro-1,2,2-triphenylethanone
CID 11301235
(4-chlorophenyl)-phenylmethanone dichloride
CID 22505815
3-amino-3-phenylpentane-2,4-dione
CID 70119036
2-amino-2-[5-chloro-2-(4,4,4-trifluorobutyl)phenyl]-3-oxo-3-phenylpropanoic acid
CID 160892035

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-chlorophenyl)-3-oxo-2-phenylpropanoic acid?
The IUPAC name of 2-amino-3-(4-chlorophenyl)-3-oxo-2-phenylpropanoic acid (CID 69400061) is 2-amino-3-(4-chlorophenyl)-3-oxo-2-phenylpropanoic acid.
What is the SMILES notation for 2-amino-3-(4-chlorophenyl)-3-oxo-2-phenylpropanoic acid?
The canonical SMILES for 2-amino-3-(4-chlorophenyl)-3-oxo-2-phenylpropanoic acid is NC(C(=O)O)(C(=O)c1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of 2-amino-3-(4-chlorophenyl)-3-oxo-2-phenylpropanoic acid?
The InChIKey is KJLFMGNVDVUSJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO3/c16-12-8-6-10(7-9-12)13(18)15(17,14(19)20)11-4-2-1-3-5-11/h1-9H,17H2,(H,19,20).
What are the key properties of 2-amino-3-(4-chlorophenyl)-3-oxo-2-phenylpropanoic acid?
2-amino-3-(4-chlorophenyl)-3-oxo-2-phenylpropanoic acid has a molecular weight of 289.72 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4-chlorophenyl)-3-oxo-2-phenylpropanoic acid is sourced from PubChem (CID 69400061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).