2-(3H-benzimidazole-5-carbonylamino)-3-methylbutanoic acid

C13H15N3O3 — CID 24700991

IUPAC2-(3H-benzimidazole-5-carbonylamino)-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)c1ccc2nc[nH]c2c1)C(=O)O
InChIInChI=1S/C13H15N3O3/c1-7(2)11(13(18)19)16-12(17)8-3-4-9-10(5-8)15-6-14-9/h3-7,11H,1-2H3,(H,14,15)(H,16,17)(H,18,19)
InChIKeyXHXUGXGYRVCKGF-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.40
Rot. Bonds4

About 2-(3H-benzimidazole-5-carbonylamino)-3-methylbutanoic acid

2-(3H-benzimidazole-5-carbonylamino)-3-methylbutanoic acid (PubChem CID 24700991) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 2-(3H-benzimidazole-5-carbonylamino)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(3H-benzimidazole-5-carbonylamino)-3-methylbutanoic acid
PubChem CID24700991
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name2-(3H-benzimidazole-5-carbonylamino)-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)c1ccc2nc[nH]c2c1)C(=O)O
InChIInChI=1S/C13H15N3O3/c1-7(2)11(13(18)19)16-12(17)8-3-4-9-10(5-8)15-6-14-9/h3-7,11H,1-2H3,(H,14,15)(H,16,17)(H,18,19)
InChIKeyXHXUGXGYRVCKGF-UHFFFAOYSA-N
XLogP1.40
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3H-benzimidazole-5-carbonylamino)-3-methylpentanoic acid
CID 24703750
(2R)-3-methyl-2-(quinoxaline-6-carbonylamino)butanoic acid
CID 79010985
N-(1-phenylpropan-2-yl)-3H-benzimidazole-5-carboxamide
CID 63012845
N-(1-hydroxy-4-methylpentan-3-yl)-3H-benzimidazole-5-carboxamide
CID 103852402
N-[(2R)-1-(dimethylamino)-1-oxopropan-2-yl]-3H-benzimidazole-5-carboxamide
CID 93185873
N-(6-methylheptan-2-yl)-3H-benzimidazole-5-carboxamide
CID 47105831
N-(1-hydroxy-4,4-dimethylpentan-3-yl)-3H-benzimidazole-5-carboxamide
CID 106353049
N-[1-(3-chlorophenyl)ethyl]-3H-benzimidazole-5-carboxamide
CID 42905894
3-(3H-benzimidazole-5-carbonylamino)-2-hydroxypropanoic acid
CID 66166620
N-(2-methylsulfinyl-1-phenylethyl)-3H-benzimidazole-5-carboxamide
CID 71980141
4-(3H-benzimidazol-5-yl)-2-methyl-4-oxobutanoic acid
CID 116918445
(2S)-2-[(3,4-dichlorobenzoyl)amino]-3-methylbutanoic acid
CID 42255555

Frequently Asked Questions

What is the IUPAC name of 2-(3H-benzimidazole-5-carbonylamino)-3-methylbutanoic acid?
The IUPAC name of 2-(3H-benzimidazole-5-carbonylamino)-3-methylbutanoic acid (CID 24700991) is 2-(3H-benzimidazole-5-carbonylamino)-3-methylbutanoic acid.
What is the SMILES notation for 2-(3H-benzimidazole-5-carbonylamino)-3-methylbutanoic acid?
The canonical SMILES for 2-(3H-benzimidazole-5-carbonylamino)-3-methylbutanoic acid is CC(C)C(NC(=O)c1ccc2nc[nH]c2c1)C(=O)O.
What is the InChIKey of 2-(3H-benzimidazole-5-carbonylamino)-3-methylbutanoic acid?
The InChIKey is XHXUGXGYRVCKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-7(2)11(13(18)19)16-12(17)8-3-4-9-10(5-8)15-6-14-9/h3-7,11H,1-2H3,(H,14,15)(H,16,17)(H,18,19).
What are the key properties of 2-(3H-benzimidazole-5-carbonylamino)-3-methylbutanoic acid?
2-(3H-benzimidazole-5-carbonylamino)-3-methylbutanoic acid has a molecular weight of 261.28 g/mol, XLogP of 1.40, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3H-benzimidazole-5-carbonylamino)-3-methylbutanoic acid is sourced from PubChem (CID 24700991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).