4-amino-3-(4-chlorophenyl)-4-oxobutanoic acid

C10H10ClNO3 — CID 66662232

IUPAC4-amino-3-(4-chlorophenyl)-4-oxobutanoic acid
SMILESNC(=O)C(CC(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C10H10ClNO3/c11-7-3-1-6(2-4-7)8(10(12)15)5-9(13)14/h1-4,8H,5H2,(H2,12,15)(H,13,14)
InChIKeyKRCGASRJQIGTGL-UHFFFAOYSA-N
MW227.65 g/mol
LogP1.38
Rot. Bonds4

About 4-amino-3-(4-chlorophenyl)-4-oxobutanoic acid

4-amino-3-(4-chlorophenyl)-4-oxobutanoic acid (PubChem CID 66662232) has the molecular formula C10H10ClNO3 and a molecular weight of 227.65 g/mol. Its IUPAC name is 4-amino-3-(4-chlorophenyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-3-(4-chlorophenyl)-4-oxobutanoic acid
PubChem CID66662232
Molecular FormulaC10H10ClNO3
Molecular Weight227.65 g/mol
Exact Mass227.03
IUPAC Name4-amino-3-(4-chlorophenyl)-4-oxobutanoic acid
SMILESNC(=O)C(CC(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C10H10ClNO3/c11-7-3-1-6(2-4-7)8(10(12)15)5-9(13)14/h1-4,8H,5H2,(H2,12,15)(H,13,14)
InChIKeyKRCGASRJQIGTGL-UHFFFAOYSA-N
XLogP1.38
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.65
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(4-chlorophenyl)-4-oxobutanoic acid?
The IUPAC name of 4-amino-3-(4-chlorophenyl)-4-oxobutanoic acid (CID 66662232) is 4-amino-3-(4-chlorophenyl)-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-3-(4-chlorophenyl)-4-oxobutanoic acid?
The canonical SMILES for 4-amino-3-(4-chlorophenyl)-4-oxobutanoic acid is NC(=O)C(CC(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of 4-amino-3-(4-chlorophenyl)-4-oxobutanoic acid?
The InChIKey is KRCGASRJQIGTGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO3/c11-7-3-1-6(2-4-7)8(10(12)15)5-9(13)14/h1-4,8H,5H2,(H2,12,15)(H,13,14).
What are the key properties of 4-amino-3-(4-chlorophenyl)-4-oxobutanoic acid?
4-amino-3-(4-chlorophenyl)-4-oxobutanoic acid has a molecular weight of 227.65 g/mol, XLogP of 1.38, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(4-chlorophenyl)-4-oxobutanoic acid is sourced from PubChem (CID 66662232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).