2-amino-4-(4-chlorophenyl)-4-oxobutanoic acid

C10H10ClNO3 — CID 3071814

IUPAC2-amino-4-(4-chlorophenyl)-4-oxobutanoic acid
SMILESNC(CC(=O)c1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C10H10ClNO3/c11-7-3-1-6(2-4-7)9(13)5-8(12)10(14)15/h1-4,8H,5,12H2,(H,14,15)
InChIKeyCKLOTMANRVIPIE-UHFFFAOYSA-N
MW227.65 g/mol
LogP1.32
Rot. Bonds4

About 2-amino-4-(4-chlorophenyl)-4-oxobutanoic acid

2-amino-4-(4-chlorophenyl)-4-oxobutanoic acid (PubChem CID 3071814) has the molecular formula C10H10ClNO3 and a molecular weight of 227.65 g/mol. Its IUPAC name is 2-amino-4-(4-chlorophenyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name2-amino-4-(4-chlorophenyl)-4-oxobutanoic acid
PubChem CID3071814
Molecular FormulaC10H10ClNO3
Molecular Weight227.65 g/mol
Exact Mass227.03
IUPAC Name2-amino-4-(4-chlorophenyl)-4-oxobutanoic acid
SMILESNC(CC(=O)c1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C10H10ClNO3/c11-7-3-1-6(2-4-7)9(13)5-8(12)10(14)15/h1-4,8H,5,12H2,(H,14,15)
InChIKeyCKLOTMANRVIPIE-UHFFFAOYSA-N
XLogP1.32
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.65
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Fenclonine
CID 4652
(2R)-2-amino-3-(4-chlorophenyl)propanoic acid
CID 667429
4-Chloro-L-phenylalanine
CID 736190
3-chloro-L-phenylalanine
CID 2761492
2-Chloro-L-phenylalanine
CID 2761491
2-chloro-3-phenyl-DL-alanine
CID 85679
3-(4-Chlorobenzoyl)propionic acid
CID 77604
2-Amino-4-(3,4-dichlorophenyl)-4-oxobutanoic acid hydrochloride
CID 9926280
2-Amino-4-(3,4-dichloro-phenyl)-4-oxo-butyric acid
CID 9926281
3-Chloro-D-phenylalanine
CID 7009409
3-Chlorophenylalanine
CID 85680
Fenclonine Hydrochloride
CID 11333810

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-chlorophenyl)-4-oxobutanoic acid?
The IUPAC name of 2-amino-4-(4-chlorophenyl)-4-oxobutanoic acid (CID 3071814) is 2-amino-4-(4-chlorophenyl)-4-oxobutanoic acid.
What is the SMILES notation for 2-amino-4-(4-chlorophenyl)-4-oxobutanoic acid?
The canonical SMILES for 2-amino-4-(4-chlorophenyl)-4-oxobutanoic acid is NC(CC(=O)c1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of 2-amino-4-(4-chlorophenyl)-4-oxobutanoic acid?
The InChIKey is CKLOTMANRVIPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO3/c11-7-3-1-6(2-4-7)9(13)5-8(12)10(14)15/h1-4,8H,5,12H2,(H,14,15).
What are the key properties of 2-amino-4-(4-chlorophenyl)-4-oxobutanoic acid?
2-amino-4-(4-chlorophenyl)-4-oxobutanoic acid has a molecular weight of 227.65 g/mol, XLogP of 1.32, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-chlorophenyl)-4-oxobutanoic acid is sourced from PubChem (CID 3071814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).