3-amino-4-(3-chloro-2-imidazol-1-ylanilino)-4-oxobutanoic acid

C13H13ClN4O3 — CID 64897235

IUPAC3-amino-4-(3-chloro-2-imidazol-1-ylanilino)-4-oxobutanoic acid
SMILESNC(CC(=O)O)C(=O)Nc1cccc(Cl)c1-n1ccnc1
InChIInChI=1S/C13H13ClN4O3/c14-8-2-1-3-10(12(8)18-5-4-16-7-18)17-13(21)9(15)6-11(19)20/h1-5,7,9H,6,15H2,(H,17,21)(H,19,20)
InChIKeyHDXZNIUXWYJIDZ-UHFFFAOYSA-N
MW308.73 g/mol
LogP1.27
Rot. Bonds5

About 3-amino-4-(3-chloro-2-imidazol-1-ylanilino)-4-oxobutanoic acid

3-amino-4-(3-chloro-2-imidazol-1-ylanilino)-4-oxobutanoic acid (PubChem CID 64897235) has the molecular formula C13H13ClN4O3 and a molecular weight of 308.73 g/mol. Its IUPAC name is 3-amino-4-(3-chloro-2-imidazol-1-ylanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-(3-chloro-2-imidazol-1-ylanilino)-4-oxobutanoic acid
PubChem CID64897235
Molecular FormulaC13H13ClN4O3
Molecular Weight308.73 g/mol
Exact Mass308.07
IUPAC Name3-amino-4-(3-chloro-2-imidazol-1-ylanilino)-4-oxobutanoic acid
SMILESNC(CC(=O)O)C(=O)Nc1cccc(Cl)c1-n1ccnc1
InChIInChI=1S/C13H13ClN4O3/c14-8-2-1-3-10(12(8)18-5-4-16-7-18)17-13(21)9(15)6-11(19)20/h1-5,7,9H,6,15H2,(H,17,21)(H,19,20)
InChIKeyHDXZNIUXWYJIDZ-UHFFFAOYSA-N
XLogP1.27
TPSA110.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.73
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-amino-N-(3-chloro-2-imidazol-1-ylphenyl)pentanamide
CID 107568364
(2S)-2-amino-N-(3-chloro-2-imidazol-1-ylphenyl)-4-methylpentanamide
CID 61155309
(2R)-2-amino-N-(3-chloro-2-imidazol-1-ylphenyl)-4-methylpentanamide
CID 104902699
(2R)-2-amino-N-(3-chloro-2-imidazol-1-ylphenyl)propanamide
CID 54991269
(2S)-2-amino-N-(3-chloro-2-imidazol-1-ylphenyl)-3,3-dimethylbutanamide
CID 61155642
2-(aminomethyl)-N-(3-chloro-2-imidazol-1-ylphenyl)-3-methylbutanamide
CID 65225410
3-amino-4-(2,3-dichloroanilino)-4-oxobutanoic acid
CID 64897220
N-(3-chloro-2-imidazol-1-ylphenyl)-2-(methylamino)acetamide
CID 43699248
4-chloro-N-(3-chloro-2-imidazol-1-ylphenyl)butanamide
CID 63307734
N-(3-chloro-2-imidazol-1-ylphenyl)-5-hydroxypentanamide
CID 79200005
N-(3-chloro-2-imidazol-1-ylphenyl)-2-(cyclopropylamino)acetamide
CID 60843215
4-amino-N-(3-chloro-2-imidazol-1-ylphenyl)-1,2,5-oxadiazole-3-carboxamide
CID 62686312

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(3-chloro-2-imidazol-1-ylanilino)-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-(3-chloro-2-imidazol-1-ylanilino)-4-oxobutanoic acid (CID 64897235) is 3-amino-4-(3-chloro-2-imidazol-1-ylanilino)-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-(3-chloro-2-imidazol-1-ylanilino)-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-(3-chloro-2-imidazol-1-ylanilino)-4-oxobutanoic acid is NC(CC(=O)O)C(=O)Nc1cccc(Cl)c1-n1ccnc1.
What is the InChIKey of 3-amino-4-(3-chloro-2-imidazol-1-ylanilino)-4-oxobutanoic acid?
The InChIKey is HDXZNIUXWYJIDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O3/c14-8-2-1-3-10(12(8)18-5-4-16-7-18)17-13(21)9(15)6-11(19)20/h1-5,7,9H,6,15H2,(H,17,21)(H,19,20).
What are the key properties of 3-amino-4-(3-chloro-2-imidazol-1-ylanilino)-4-oxobutanoic acid?
3-amino-4-(3-chloro-2-imidazol-1-ylanilino)-4-oxobutanoic acid has a molecular weight of 308.73 g/mol, XLogP of 1.27, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(3-chloro-2-imidazol-1-ylanilino)-4-oxobutanoic acid is sourced from PubChem (CID 64897235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).