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

C14H17N3O3 — CID 24703750

IUPAC2-(3H-benzimidazole-5-carbonylamino)-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)c1ccc2nc[nH]c2c1)C(=O)O
InChIInChI=1S/C14H17N3O3/c1-3-8(2)12(14(19)20)17-13(18)9-4-5-10-11(6-9)16-7-15-10/h4-8,12H,3H2,1-2H3,(H,15,16)(H,17,18)(H,19,20)
InChIKeyLFABIXPELPMJHL-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.79
Rot. Bonds5

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

2-(3H-benzimidazole-5-carbonylamino)-3-methylpentanoic acid (PubChem CID 24703750) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 2-(3H-benzimidazole-5-carbonylamino)-3-methylpentanoic acid.

Molecular Properties

Compound Name2-(3H-benzimidazole-5-carbonylamino)-3-methylpentanoic acid
PubChem CID24703750
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name2-(3H-benzimidazole-5-carbonylamino)-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)c1ccc2nc[nH]c2c1)C(=O)O
InChIInChI=1S/C14H17N3O3/c1-3-8(2)12(14(19)20)17-13(18)9-4-5-10-11(6-9)16-7-15-10/h4-8,12H,3H2,1-2H3,(H,15,16)(H,17,18)(H,19,20)
InChIKeyLFABIXPELPMJHL-UHFFFAOYSA-N
XLogP1.79
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3H-benzimidazole-5-carbonylamino)-3-methylpentanoic acid?
The IUPAC name of 2-(3H-benzimidazole-5-carbonylamino)-3-methylpentanoic acid (CID 24703750) is 2-(3H-benzimidazole-5-carbonylamino)-3-methylpentanoic acid.
What is the SMILES notation for 2-(3H-benzimidazole-5-carbonylamino)-3-methylpentanoic acid?
The canonical SMILES for 2-(3H-benzimidazole-5-carbonylamino)-3-methylpentanoic acid is CCC(C)C(NC(=O)c1ccc2nc[nH]c2c1)C(=O)O.
What is the InChIKey of 2-(3H-benzimidazole-5-carbonylamino)-3-methylpentanoic acid?
The InChIKey is LFABIXPELPMJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-3-8(2)12(14(19)20)17-13(18)9-4-5-10-11(6-9)16-7-15-10/h4-8,12H,3H2,1-2H3,(H,15,16)(H,17,18)(H,19,20).
What are the key properties of 2-(3H-benzimidazole-5-carbonylamino)-3-methylpentanoic acid?
2-(3H-benzimidazole-5-carbonylamino)-3-methylpentanoic acid has a molecular weight of 275.31 g/mol, XLogP of 1.79, 5 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-methylpentanoic acid is sourced from PubChem (CID 24703750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).