2-(5-amino-2-oxo-3H-benzimidazol-1-yl)-4-methylpentanoic acid

C13H17N3O3 — CID 110491444

IUPAC2-(5-amino-2-oxo-3H-benzimidazol-1-yl)-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)n1c(=O)[nH]c2cc(N)ccc21
InChIInChI=1S/C13H17N3O3/c1-7(2)5-11(12(17)18)16-10-4-3-8(14)6-9(10)15-13(16)19/h3-4,6-7,11H,5,14H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyUIUQFTZIDIHUFS-UHFFFAOYSA-N
MW263.30 g/mol
LogP1.58
Rot. Bonds4

About 2-(5-amino-2-oxo-3H-benzimidazol-1-yl)-4-methylpentanoic acid

2-(5-amino-2-oxo-3H-benzimidazol-1-yl)-4-methylpentanoic acid (PubChem CID 110491444) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is 2-(5-amino-2-oxo-3H-benzimidazol-1-yl)-4-methylpentanoic acid.

Molecular Properties

Compound Name2-(5-amino-2-oxo-3H-benzimidazol-1-yl)-4-methylpentanoic acid
PubChem CID110491444
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name2-(5-amino-2-oxo-3H-benzimidazol-1-yl)-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)n1c(=O)[nH]c2cc(N)ccc21
InChIInChI=1S/C13H17N3O3/c1-7(2)5-11(12(17)18)16-10-4-3-8(14)6-9(10)15-13(16)19/h3-4,6-7,11H,5,14H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyUIUQFTZIDIHUFS-UHFFFAOYSA-N
XLogP1.58
TPSA101.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(5-amino-2-oxo-3H-benzimidazol-1-yl)-4-methylpentanoic 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

6-amino-3-methyl-1H-benzimidazol-2-one
CID 15508437
2-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)-3-methylbutanoic acid
CID 110491163
methyl 2-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)butanoate
CID 110491164
1-(1-methylsulfonylpropan-2-yl)-2-oxo-3H-benzimidazole-5-carboxylic acid
CID 64643795
1-(1-ethoxy-1-oxopropan-2-yl)-2-oxo-3H-benzimidazole-5-carboxylic acid
CID 61498727
1-(1-amino-3-methyl-1-oxobutan-2-yl)-2-oxo-3H-benzimidazole-5-carboxylic acid
CID 106345749
2-(2,6-dimethyl-4-oxo-1-pyridinyl)-4-methylpentanoic acid
CID 79884478
4-(2-oxo-1-propan-2-yl-3H-benzimidazol-5-yl)butanoic acid
CID 117410283
(2S)-2-[[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylpentanoyl]amino]propanoic acid
CID 6851381
6-methyl-3-propan-2-yl-1H-benzimidazol-2-one
CID 67560212
6-(2-hydroxyethyl)-3-propan-2-yl-1H-benzimidazol-2-one
CID 117314387
6-amino-3-(cyclopropanecarbonyl)-1H-benzimidazol-2-one
CID 110723889

Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-2-oxo-3H-benzimidazol-1-yl)-4-methylpentanoic acid?
The IUPAC name of 2-(5-amino-2-oxo-3H-benzimidazol-1-yl)-4-methylpentanoic acid (CID 110491444) is 2-(5-amino-2-oxo-3H-benzimidazol-1-yl)-4-methylpentanoic acid.
What is the SMILES notation for 2-(5-amino-2-oxo-3H-benzimidazol-1-yl)-4-methylpentanoic acid?
The canonical SMILES for 2-(5-amino-2-oxo-3H-benzimidazol-1-yl)-4-methylpentanoic acid is CC(C)CC(C(=O)O)n1c(=O)[nH]c2cc(N)ccc21.
What is the InChIKey of 2-(5-amino-2-oxo-3H-benzimidazol-1-yl)-4-methylpentanoic acid?
The InChIKey is UIUQFTZIDIHUFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-7(2)5-11(12(17)18)16-10-4-3-8(14)6-9(10)15-13(16)19/h3-4,6-7,11H,5,14H2,1-2H3,(H,15,19)(H,17,18).
What are the key properties of 2-(5-amino-2-oxo-3H-benzimidazol-1-yl)-4-methylpentanoic acid?
2-(5-amino-2-oxo-3H-benzimidazol-1-yl)-4-methylpentanoic acid has a molecular weight of 263.30 g/mol, XLogP of 1.58, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-2-oxo-3H-benzimidazol-1-yl)-4-methylpentanoic acid is sourced from PubChem (CID 110491444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).