3-amino-4-(5-chloro-2-methoxycarbonylanilino)-4-oxobutanoic acid

C12H13ClN2O5 — CID 64894323

IUPAC3-amino-4-(5-chloro-2-methoxycarbonylanilino)-4-oxobutanoic acid
SMILESCOC(=O)c1ccc(Cl)cc1NC(=O)C(N)CC(=O)O
InChIInChI=1S/C12H13ClN2O5/c1-20-12(19)7-3-2-6(13)4-9(7)15-11(18)8(14)5-10(16)17/h2-4,8H,5,14H2,1H3,(H,15,18)(H,16,17)
InChIKeyOOLFPJGNFWRXDN-UHFFFAOYSA-N
MW300.70 g/mol
LogP0.87
Rot. Bonds5

About 3-amino-4-(5-chloro-2-methoxycarbonylanilino)-4-oxobutanoic acid

3-amino-4-(5-chloro-2-methoxycarbonylanilino)-4-oxobutanoic acid (PubChem CID 64894323) has the molecular formula C12H13ClN2O5 and a molecular weight of 300.70 g/mol. Its IUPAC name is 3-amino-4-(5-chloro-2-methoxycarbonylanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-(5-chloro-2-methoxycarbonylanilino)-4-oxobutanoic acid
PubChem CID64894323
Molecular FormulaC12H13ClN2O5
Molecular Weight300.70 g/mol
Exact Mass300.05
IUPAC Name3-amino-4-(5-chloro-2-methoxycarbonylanilino)-4-oxobutanoic acid
SMILESCOC(=O)c1ccc(Cl)cc1NC(=O)C(N)CC(=O)O
InChIInChI=1S/C12H13ClN2O5/c1-20-12(19)7-3-2-6(13)4-9(7)15-11(18)8(14)5-10(16)17/h2-4,8H,5,14H2,1H3,(H,15,18)(H,16,17)
InChIKeyOOLFPJGNFWRXDN-UHFFFAOYSA-N
XLogP0.87
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.70
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-amino-4-(5-chloro-2-methoxycarbonylanilino)-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

methyl 2-(2-aminobutanoylamino)-4-chlorobenzoate
CID 43701983
methyl 2-[(2-amino-5-methoxypentanoyl)amino]-4-chlorobenzoate
CID 81084917
methyl 4-chloro-2-(2-chloropropanoylamino)benzoate
CID 43346414
4-chloro-2-[(2,4-diamino-4-oxobutanoyl)amino]benzoic acid
CID 61158455
methyl 4-chloro-2-(2-sulfanylpropanoylamino)benzoate
CID 163684546
methyl 4-chloro-2-[2-(methylamino)propanoylamino]benzoate
CID 55096991
methyl 2-acetamido-4-chlorobenzoate
CID 2800203
3-[(5-chloro-2-methoxycarbonylphenyl)carbamoylamino]propanoic acid
CID 122087667
3-amino-4-(3-bromo-5-chloro-2-methoxyanilino)-4-oxobutanoic acid
CID 64895692
2-[(5-chloro-2-methoxycarbonylphenyl)sulfamoyl]acetic acid
CID 43361877
4-[(2-amino-3-carboxypropanoyl)amino]-5-chloro-2-methoxybenzoic acid
CID 64896328
methyl 4-chloro-2-(ethylsulfonylamino)benzoate
CID 18350465

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(5-chloro-2-methoxycarbonylanilino)-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-(5-chloro-2-methoxycarbonylanilino)-4-oxobutanoic acid (CID 64894323) is 3-amino-4-(5-chloro-2-methoxycarbonylanilino)-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-(5-chloro-2-methoxycarbonylanilino)-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-(5-chloro-2-methoxycarbonylanilino)-4-oxobutanoic acid is COC(=O)c1ccc(Cl)cc1NC(=O)C(N)CC(=O)O.
What is the InChIKey of 3-amino-4-(5-chloro-2-methoxycarbonylanilino)-4-oxobutanoic acid?
The InChIKey is OOLFPJGNFWRXDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O5/c1-20-12(19)7-3-2-6(13)4-9(7)15-11(18)8(14)5-10(16)17/h2-4,8H,5,14H2,1H3,(H,15,18)(H,16,17).
What are the key properties of 3-amino-4-(5-chloro-2-methoxycarbonylanilino)-4-oxobutanoic acid?
3-amino-4-(5-chloro-2-methoxycarbonylanilino)-4-oxobutanoic acid has a molecular weight of 300.70 g/mol, XLogP of 0.87, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(5-chloro-2-methoxycarbonylanilino)-4-oxobutanoic acid is sourced from PubChem (CID 64894323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).