4-chloro-2-[(2,4-diamino-4-oxobutanoyl)amino]benzoic acid

C11H12ClN3O4 — CID 61158455

IUPAC4-chloro-2-[(2,4-diamino-4-oxobutanoyl)amino]benzoic acid
SMILESNC(=O)CC(N)C(=O)Nc1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C11H12ClN3O4/c12-5-1-2-6(11(18)19)8(3-5)15-10(17)7(13)4-9(14)16/h1-3,7H,4,13H2,(H2,14,16)(H,15,17)(H,18,19)
InChIKeyASTUSSMKLGJTDA-UHFFFAOYSA-N
MW285.69 g/mol
LogP0.18
Rot. Bonds5

About 4-chloro-2-[(2,4-diamino-4-oxobutanoyl)amino]benzoic acid

4-chloro-2-[(2,4-diamino-4-oxobutanoyl)amino]benzoic acid (PubChem CID 61158455) has the molecular formula C11H12ClN3O4 and a molecular weight of 285.69 g/mol. Its IUPAC name is 4-chloro-2-[(2,4-diamino-4-oxobutanoyl)amino]benzoic acid.

Molecular Properties

Compound Name4-chloro-2-[(2,4-diamino-4-oxobutanoyl)amino]benzoic acid
PubChem CID61158455
Molecular FormulaC11H12ClN3O4
Molecular Weight285.69 g/mol
Exact Mass285.05
IUPAC Name4-chloro-2-[(2,4-diamino-4-oxobutanoyl)amino]benzoic acid
SMILESNC(=O)CC(N)C(=O)Nc1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C11H12ClN3O4/c12-5-1-2-6(11(18)19)8(3-5)15-10(17)7(13)4-9(14)16/h1-3,7H,4,13H2,(H2,14,16)(H,15,17)(H,18,19)
InChIKeyASTUSSMKLGJTDA-UHFFFAOYSA-N
XLogP0.18
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 ≤ 50.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-(4-chloro-2-fluorophenyl)butanediamide
CID 54928613
2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methoxybenzoic acid
CID 115411602
2-[(2,4-diamino-4-oxobutanoyl)amino]benzoic acid
CID 61157183
3-amino-4-(5-chloro-2-methoxycarbonylanilino)-4-oxobutanoic acid
CID 64894323
2-amino-N-[4-chloro-2-(trifluoromethyl)phenyl]butanediamide
CID 60848978
2-amino-N-(4-chlorophenyl)butanediamide
CID 60846546
5-chloro-4-[(2,4-diamino-4-oxobutanoyl)amino]-2-methoxybenzoic acid
CID 61162189
methyl 2-(2-aminobutanoylamino)-4-chlorobenzoate
CID 43701983
2-amino-N-(2-chloro-5-fluorophenyl)butanediamide
CID 113288249
2-amino-N-(5-carbamoyl-2-chlorophenyl)butanediamide
CID 60847978
4-chloro-2-[[(2S)-2-phenylbutanoyl]amino]benzoic acid
CID 2204406
4-bromo-3-[(2,4-diamino-4-oxobutanoyl)amino]benzoic acid
CID 107813544

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(2,4-diamino-4-oxobutanoyl)amino]benzoic acid?
The IUPAC name of 4-chloro-2-[(2,4-diamino-4-oxobutanoyl)amino]benzoic acid (CID 61158455) is 4-chloro-2-[(2,4-diamino-4-oxobutanoyl)amino]benzoic acid.
What is the SMILES notation for 4-chloro-2-[(2,4-diamino-4-oxobutanoyl)amino]benzoic acid?
The canonical SMILES for 4-chloro-2-[(2,4-diamino-4-oxobutanoyl)amino]benzoic acid is NC(=O)CC(N)C(=O)Nc1cc(Cl)ccc1C(=O)O.
What is the InChIKey of 4-chloro-2-[(2,4-diamino-4-oxobutanoyl)amino]benzoic acid?
The InChIKey is ASTUSSMKLGJTDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O4/c12-5-1-2-6(11(18)19)8(3-5)15-10(17)7(13)4-9(14)16/h1-3,7H,4,13H2,(H2,14,16)(H,15,17)(H,18,19).
What are the key properties of 4-chloro-2-[(2,4-diamino-4-oxobutanoyl)amino]benzoic acid?
4-chloro-2-[(2,4-diamino-4-oxobutanoyl)amino]benzoic acid has a molecular weight of 285.69 g/mol, XLogP of 0.18, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(2,4-diamino-4-oxobutanoyl)amino]benzoic acid is sourced from PubChem (CID 61158455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).