4-(1H-benzimidazol-2-yl)-3-methylbutanoic acid

C12H14N2O2 — CID 12789249

IUPAC4-(1H-benzimidazol-2-yl)-3-methylbutanoic acid
SMILESCC(CC(=O)O)Cc1nc2ccccc2[nH]1
InChIInChI=1S/C12H14N2O2/c1-8(7-12(15)16)6-11-13-9-4-2-3-5-10(9)14-11/h2-5,8H,6-7H2,1H3,(H,13,14)(H,15,16)
InChIKeyWTLHWHUDNXLEHQ-UHFFFAOYSA-N
MW218.26 g/mol
LogP2.22
Rot. Bonds4

About 4-(1H-benzimidazol-2-yl)-3-methylbutanoic acid

4-(1H-benzimidazol-2-yl)-3-methylbutanoic acid (PubChem CID 12789249) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 4-(1H-benzimidazol-2-yl)-3-methylbutanoic acid.

Molecular Properties

Compound Name4-(1H-benzimidazol-2-yl)-3-methylbutanoic acid
PubChem CID12789249
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name4-(1H-benzimidazol-2-yl)-3-methylbutanoic acid
SMILESCC(CC(=O)O)Cc1nc2ccccc2[nH]1
InChIInChI=1S/C12H14N2O2/c1-8(7-12(15)16)6-11-13-9-4-2-3-5-10(9)14-11/h2-5,8H,6-7H2,1H3,(H,13,14)(H,15,16)
InChIKeyWTLHWHUDNXLEHQ-UHFFFAOYSA-N
XLogP2.22
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(1H-imidazo[4,5-b]pyridin-2-yl)-3-methylbutanoic acid
CID 62934312
(4S)-5-(1H-benzimidazol-2-yl)-N,4-dimethylpentanamide
CID 90230596
N-[1,2-bis(1H-benzimidazol-2-yl)ethyl]-2-methylpropanamide
CID 43889855
4-(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)-3-methylbutanoic acid
CID 65483832
(2S)-3-(1H-benzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 15176993
2-[2-(1H-benzimidazol-2-yl)ethylsulfonyl]propanoic acid
CID 82337261
2-[2-(1H-benzimidazol-2-yl)ethylsulfanyl]propanoic acid
CID 82337258
2-(1H-benzimidazol-2-ylmethylamino)acetic acid
CID 1081236
(2S)-2-[3-(1H-benzimidazol-2-yl)propanoylamino]-3-methylbutanoic acid
CID 61136264
2-[1-(1H-benzimidazol-2-yl)propan-2-yl]-3H-quinazolin-4-one
CID 137315643
2-amino-3-(1H-benzimidazol-2-yl)propan-1-ol
CID 134585016
2-[3-(1H-benzimidazol-2-yl)propanoylamino]-3-hydroxybutanoic acid
CID 43353591

Frequently Asked Questions

What is the IUPAC name of 4-(1H-benzimidazol-2-yl)-3-methylbutanoic acid?
The IUPAC name of 4-(1H-benzimidazol-2-yl)-3-methylbutanoic acid (CID 12789249) is 4-(1H-benzimidazol-2-yl)-3-methylbutanoic acid.
What is the SMILES notation for 4-(1H-benzimidazol-2-yl)-3-methylbutanoic acid?
The canonical SMILES for 4-(1H-benzimidazol-2-yl)-3-methylbutanoic acid is CC(CC(=O)O)Cc1nc2ccccc2[nH]1.
What is the InChIKey of 4-(1H-benzimidazol-2-yl)-3-methylbutanoic acid?
The InChIKey is WTLHWHUDNXLEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-8(7-12(15)16)6-11-13-9-4-2-3-5-10(9)14-11/h2-5,8H,6-7H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 4-(1H-benzimidazol-2-yl)-3-methylbutanoic acid?
4-(1H-benzimidazol-2-yl)-3-methylbutanoic acid has a molecular weight of 218.26 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-benzimidazol-2-yl)-3-methylbutanoic acid is sourced from PubChem (CID 12789249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).