(2S)-4-amino-2-[(4-amino-3-chlorobenzoyl)amino]-4-oxobutanoic acid

C11H12ClN3O4 — CID 103870110

IUPAC(2S)-4-amino-2-[(4-amino-3-chlorobenzoyl)amino]-4-oxobutanoic acid
SMILESNC(=O)C[C@H](NC(=O)c1ccc(N)c(Cl)c1)C(=O)O
InChIInChI=1S/C11H12ClN3O4/c12-6-3-5(1-2-7(6)13)10(17)15-8(11(18)19)4-9(14)16/h1-3,8H,4,13H2,(H2,14,16)(H,15,17)(H,18,19)/t8-/m0/s1
InChIKeyAFPWLASDGJNPLX-QMMMGPOBSA-N
MW285.69 g/mol
LogP-0.02
Rot. Bonds5

About (2S)-4-amino-2-[(4-amino-3-chlorobenzoyl)amino]-4-oxobutanoic acid

(2S)-4-amino-2-[(4-amino-3-chlorobenzoyl)amino]-4-oxobutanoic acid (PubChem CID 103870110) has the molecular formula C11H12ClN3O4 and a molecular weight of 285.69 g/mol. Its IUPAC name is (2S)-4-amino-2-[(4-amino-3-chlorobenzoyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-2-[(4-amino-3-chlorobenzoyl)amino]-4-oxobutanoic acid
PubChem CID103870110
Molecular FormulaC11H12ClN3O4
Molecular Weight285.69 g/mol
Exact Mass285.05
IUPAC Name(2S)-4-amino-2-[(4-amino-3-chlorobenzoyl)amino]-4-oxobutanoic acid
SMILESNC(=O)C[C@H](NC(=O)c1ccc(N)c(Cl)c1)C(=O)O
InChIInChI=1S/C11H12ClN3O4/c12-6-3-5(1-2-7(6)13)10(17)15-8(11(18)19)4-9(14)16/h1-3,8H,4,13H2,(H2,14,16)(H,15,17)(H,18,19)/t8-/m0/s1
InChIKeyAFPWLASDGJNPLX-QMMMGPOBSA-N
XLogP-0.02
TPSA135.51 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.69
LogP ≤ 5-0.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze (2S)-4-amino-2-[(4-amino-3-chlorobenzoyl)amino]-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

(2R)-4-amino-2-[(3-chloro-4-iodobenzoyl)amino]-4-oxobutanoic acid
CID 114004761
(2R)-2-[(4-amino-3-chlorobenzoyl)amino]-4-hydroxybutanoic acid
CID 107825070
(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-4-methylpentanoic acid
CID 59813104
(2R)-4-amino-2-[(4-chloro-3-fluorobenzoyl)amino]-4-oxobutanoic acid
CID 107998151
(2R)-4-amino-2-[(4-chlorobenzoyl)amino]-4-oxobutanoic acid
CID 7062801
4-amino-2-[(3-aminobenzoyl)amino]-4-oxobutanoic acid
CID 61156819
(2R)-4-amino-2-[(3,5-dichloro-4-methoxybenzoyl)amino]-4-oxobutanoic acid
CID 107821455
4-amino-2-[(6-chloropyridine-3-carbonyl)amino]-4-oxobutanoic acid
CID 43240154
methyl (2S)-3-amino-2-[(4-amino-3-chlorobenzoyl)amino]propanoate
CID 68641791
4-amino-2-[(4-iodobenzoyl)amino]-4-oxobutanoic acid
CID 43084996
(2S)-4-amino-2-[(2,5-dichlorobenzoyl)amino]-4-oxobutanoic acid
CID 29282640
(2S)-4-amino-4-oxo-2-(quinoxaline-6-carbonylamino)butanoic acid
CID 63714065

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-2-[(4-amino-3-chlorobenzoyl)amino]-4-oxobutanoic acid?
The IUPAC name of (2S)-4-amino-2-[(4-amino-3-chlorobenzoyl)amino]-4-oxobutanoic acid (CID 103870110) is (2S)-4-amino-2-[(4-amino-3-chlorobenzoyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-amino-2-[(4-amino-3-chlorobenzoyl)amino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-amino-2-[(4-amino-3-chlorobenzoyl)amino]-4-oxobutanoic acid is NC(=O)C[C@H](NC(=O)c1ccc(N)c(Cl)c1)C(=O)O.
What is the InChIKey of (2S)-4-amino-2-[(4-amino-3-chlorobenzoyl)amino]-4-oxobutanoic acid?
The InChIKey is AFPWLASDGJNPLX-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H12ClN3O4/c12-6-3-5(1-2-7(6)13)10(17)15-8(11(18)19)4-9(14)16/h1-3,8H,4,13H2,(H2,14,16)(H,15,17)(H,18,19)/t8-/m0/s1.
What are the key properties of (2S)-4-amino-2-[(4-amino-3-chlorobenzoyl)amino]-4-oxobutanoic acid?
(2S)-4-amino-2-[(4-amino-3-chlorobenzoyl)amino]-4-oxobutanoic acid has a molecular weight of 285.69 g/mol, XLogP of -0.02, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-2-[(4-amino-3-chlorobenzoyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 103870110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).