4-(3-acetamido-4-chloroanilino)-4-oxobutanoic acid

C12H13ClN2O4 — CID 881020

IUPAC4-(3-acetamido-4-chloroanilino)-4-oxobutanoic acid
SMILESCC(=O)Nc1cc(NC(=O)CCC(=O)O)ccc1Cl
InChIInChI=1S/C12H13ClN2O4/c1-7(16)14-10-6-8(2-3-9(10)13)15-11(17)4-5-12(18)19/h2-3,6H,4-5H2,1H3,(H,14,16)(H,15,17)(H,18,19)
InChIKeyACUVHZRZCPPCBZ-UHFFFAOYSA-N
MW284.70 g/mol
LogP2.10
Rot. Bonds5

About 4-(3-acetamido-4-chloroanilino)-4-oxobutanoic acid

4-(3-acetamido-4-chloroanilino)-4-oxobutanoic acid (PubChem CID 881020) has the molecular formula C12H13ClN2O4 and a molecular weight of 284.70 g/mol. Its IUPAC name is 4-(3-acetamido-4-chloroanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(3-acetamido-4-chloroanilino)-4-oxobutanoic acid
PubChem CID881020
Molecular FormulaC12H13ClN2O4
Molecular Weight284.70 g/mol
Exact Mass284.06
IUPAC Name4-(3-acetamido-4-chloroanilino)-4-oxobutanoic acid
SMILESCC(=O)Nc1cc(NC(=O)CCC(=O)O)ccc1Cl
InChIInChI=1S/C12H13ClN2O4/c1-7(16)14-10-6-8(2-3-9(10)13)15-11(17)4-5-12(18)19/h2-3,6H,4-5H2,1H3,(H,14,16)(H,15,17)(H,18,19)
InChIKeyACUVHZRZCPPCBZ-UHFFFAOYSA-N
XLogP2.10
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.70
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-(3-acetamido-4-chloroanilino)-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(3-acetamidoanilino)-4-oxobutanoic acid
CID 825460
N-(5-acetamido-2-chlorophenyl)octanamide
CID 60538690
N-(5-acetamido-2-chlorophenyl)-4-aminobutanamide;hydrochloride
CID 119280748
N-[3-[[2-(4-acetamidoanilino)acetyl]amino]-4-chlorophenyl]butanamide
CID 54809248
N-(4-acetamido-3-chlorophenyl)-3-chloropropanamide
CID 43167983
N-[3-(3-aminopropanoylamino)-4-chlorophenyl]butanamide
CID 82034391
3-amino-N-[2-chloro-5-(propanoylamino)phenyl]propanamide
CID 43701444
N-(5-acetamido-2-chlorophenyl)-7-aminoheptanamide;hydrochloride
CID 119707605
4-[5-(butanoylamino)-2-chloroanilino]-4-oxobut-2-enoic acid
CID 53407462
N-(3-acetamido-4-chlorophenyl)-3-(4-nitrophenoxy)propanamide
CID 86845100
3-amino-N-[4-chloro-3-[(2-chloroacetyl)amino]phenyl]propanamide
CID 82034449
N-[3-(4-aminobutanoylamino)-4-chlorophenyl]pentanamide
CID 39193099

Frequently Asked Questions

What is the IUPAC name of 4-(3-acetamido-4-chloroanilino)-4-oxobutanoic acid?
The IUPAC name of 4-(3-acetamido-4-chloroanilino)-4-oxobutanoic acid (CID 881020) is 4-(3-acetamido-4-chloroanilino)-4-oxobutanoic acid.
What is the SMILES notation for 4-(3-acetamido-4-chloroanilino)-4-oxobutanoic acid?
The canonical SMILES for 4-(3-acetamido-4-chloroanilino)-4-oxobutanoic acid is CC(=O)Nc1cc(NC(=O)CCC(=O)O)ccc1Cl.
What is the InChIKey of 4-(3-acetamido-4-chloroanilino)-4-oxobutanoic acid?
The InChIKey is ACUVHZRZCPPCBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O4/c1-7(16)14-10-6-8(2-3-9(10)13)15-11(17)4-5-12(18)19/h2-3,6H,4-5H2,1H3,(H,14,16)(H,15,17)(H,18,19).
What are the key properties of 4-(3-acetamido-4-chloroanilino)-4-oxobutanoic acid?
4-(3-acetamido-4-chloroanilino)-4-oxobutanoic acid has a molecular weight of 284.70 g/mol, XLogP of 2.10, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-acetamido-4-chloroanilino)-4-oxobutanoic acid is sourced from PubChem (CID 881020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).