4-amino-2-[(4-chlorophenyl)methylcarbamoylamino]-4-oxobutanoic acid

C12H14ClN3O4 — CID 61192320

IUPAC4-amino-2-[(4-chlorophenyl)methylcarbamoylamino]-4-oxobutanoic acid
SMILESNC(=O)CC(NC(=O)NCc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C12H14ClN3O4/c13-8-3-1-7(2-4-8)6-15-12(20)16-9(11(18)19)5-10(14)17/h1-4,9H,5-6H2,(H2,14,17)(H,18,19)(H2,15,16,20)
InChIKeyCWKQJSRTPQQWOC-UHFFFAOYSA-N
MW299.71 g/mol
LogP0.47
Rot. Bonds6

About 4-amino-2-[(4-chlorophenyl)methylcarbamoylamino]-4-oxobutanoic acid

4-amino-2-[(4-chlorophenyl)methylcarbamoylamino]-4-oxobutanoic acid (PubChem CID 61192320) has the molecular formula C12H14ClN3O4 and a molecular weight of 299.71 g/mol. Its IUPAC name is 4-amino-2-[(4-chlorophenyl)methylcarbamoylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-[(4-chlorophenyl)methylcarbamoylamino]-4-oxobutanoic acid
PubChem CID61192320
Molecular FormulaC12H14ClN3O4
Molecular Weight299.71 g/mol
Exact Mass299.07
IUPAC Name4-amino-2-[(4-chlorophenyl)methylcarbamoylamino]-4-oxobutanoic acid
SMILESNC(=O)CC(NC(=O)NCc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C12H14ClN3O4/c13-8-3-1-7(2-4-8)6-15-12(20)16-9(11(18)19)5-10(14)17/h1-4,9H,5-6H2,(H2,14,17)(H,18,19)(H2,15,16,20)
InChIKeyCWKQJSRTPQQWOC-UHFFFAOYSA-N
XLogP0.47
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.71
LogP ≤ 50.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze 4-amino-2-[(4-chlorophenyl)methylcarbamoylamino]-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

(2S)-4-amino-2-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]-4-oxobutanoic acid
CID 63717193
4-amino-2-(benzylcarbamoylamino)-4-oxobutanoic acid
CID 61183397
(2S)-4-amino-2-[(4-fluorophenyl)methylcarbamoylamino]-4-oxobutanoic acid
CID 63715060
(2R)-4-amino-2-[(4-cyanophenyl)methylcarbamoylamino]-4-oxobutanoic acid
CID 107827471
4-amino-4-oxo-2-(thiophen-3-ylmethylcarbamoylamino)butanoic acid
CID 63244227
4-amino-2-(furan-3-ylmethylcarbamoylamino)-4-oxobutanoic acid
CID 103997783
(2R)-4-amino-2-(furan-3-ylmethylcarbamoylamino)-4-oxobutanoic acid
CID 114005867
(2S)-4-amino-2-[(6-methyl-3-pyridinyl)methylcarbamoylamino]-4-oxobutanoic acid
CID 63719043
(2R)-4-amino-2-[(4-chlorobenzoyl)amino]-4-oxobutanoic acid
CID 7062801
(2R)-4-amino-2-[(2,5-difluorophenyl)methylcarbamoylamino]-4-oxobutanoic acid
CID 107827847
(2R)-4-amino-2-[(3-fluorophenyl)methylcarbamoylamino]-4-oxobutanoic acid
CID 107826029
3-[(4-chlorophenyl)methylcarbamoylamino]butanoic acid
CID 61192554

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(4-chlorophenyl)methylcarbamoylamino]-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-[(4-chlorophenyl)methylcarbamoylamino]-4-oxobutanoic acid (CID 61192320) is 4-amino-2-[(4-chlorophenyl)methylcarbamoylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-[(4-chlorophenyl)methylcarbamoylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-[(4-chlorophenyl)methylcarbamoylamino]-4-oxobutanoic acid is NC(=O)CC(NC(=O)NCc1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of 4-amino-2-[(4-chlorophenyl)methylcarbamoylamino]-4-oxobutanoic acid?
The InChIKey is CWKQJSRTPQQWOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O4/c13-8-3-1-7(2-4-8)6-15-12(20)16-9(11(18)19)5-10(14)17/h1-4,9H,5-6H2,(H2,14,17)(H,18,19)(H2,15,16,20).
What are the key properties of 4-amino-2-[(4-chlorophenyl)methylcarbamoylamino]-4-oxobutanoic acid?
4-amino-2-[(4-chlorophenyl)methylcarbamoylamino]-4-oxobutanoic acid has a molecular weight of 299.71 g/mol, XLogP of 0.47, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(4-chlorophenyl)methylcarbamoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 61192320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).