4-hydroxy-4-(1-methylbenzimidazol-5-yl)butanoic acid

C12H14N2O3 — CID 82347089

IUPAC4-hydroxy-4-(1-methylbenzimidazol-5-yl)butanoic acid
SMILESCn1cnc2cc(C(O)CCC(=O)O)ccc21
InChIInChI=1S/C12H14N2O3/c1-14-7-13-9-6-8(2-3-10(9)14)11(15)4-5-12(16)17/h2-3,6-7,11,15H,4-5H2,1H3,(H,16,17)
InChIKeyPWIBGPRYAANAAA-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.47
Rot. Bonds4

About 4-hydroxy-4-(1-methylbenzimidazol-5-yl)butanoic acid

4-hydroxy-4-(1-methylbenzimidazol-5-yl)butanoic acid (PubChem CID 82347089) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 4-hydroxy-4-(1-methylbenzimidazol-5-yl)butanoic acid.

Molecular Properties

Compound Name4-hydroxy-4-(1-methylbenzimidazol-5-yl)butanoic acid
PubChem CID82347089
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name4-hydroxy-4-(1-methylbenzimidazol-5-yl)butanoic acid
SMILESCn1cnc2cc(C(O)CCC(=O)O)ccc21
InChIInChI=1S/C12H14N2O3/c1-14-7-13-9-6-8(2-3-10(9)14)11(15)4-5-12(16)17/h2-3,6-7,11,15H,4-5H2,1H3,(H,16,17)
InChIKeyPWIBGPRYAANAAA-UHFFFAOYSA-N
XLogP1.47
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-hydroxy-3-(1-methylbenzimidazol-5-yl)propanoic acid
CID 95997414
3-(methylamino)-1-(1-methylbenzimidazol-5-yl)propan-1-ol
CID 82493892
2-amino-2-(1-methylbenzimidazol-5-yl)acetic acid
CID 82396347
4-amino-4-(1-propan-2-ylbenzimidazol-5-yl)butanoic acid
CID 117407600
1-(1-methylbenzimidazol-5-yl)-2-piperazin-1-ylethanol
CID 82500614
methyl 3-(dimethylamino)-3-(1-methylbenzimidazol-5-yl)propanoate
CID 116910227
N'-methyl-2-(1-methylbenzimidazol-5-yl)propanehydrazide
CID 116847070
(1S)-1-(1-methylbenzimidazol-5-yl)ethanamine
CID 95992488
2-amino-3-(methylamino)-3-(1-methylbenzimidazol-5-yl)propanoic acid
CID 116957399
2-[methyl-[(1-methylbenzimidazol-5-yl)methyl]amino]acetic acid
CID 115218062
5-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-5-hydroxypentanoic acid
CID 62298502
2-[cyclopropyl(methyl)amino]-2-(1-methylbenzimidazol-5-yl)acetic acid
CID 116857492

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-(1-methylbenzimidazol-5-yl)butanoic acid?
The IUPAC name of 4-hydroxy-4-(1-methylbenzimidazol-5-yl)butanoic acid (CID 82347089) is 4-hydroxy-4-(1-methylbenzimidazol-5-yl)butanoic acid.
What is the SMILES notation for 4-hydroxy-4-(1-methylbenzimidazol-5-yl)butanoic acid?
The canonical SMILES for 4-hydroxy-4-(1-methylbenzimidazol-5-yl)butanoic acid is Cn1cnc2cc(C(O)CCC(=O)O)ccc21.
What is the InChIKey of 4-hydroxy-4-(1-methylbenzimidazol-5-yl)butanoic acid?
The InChIKey is PWIBGPRYAANAAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-14-7-13-9-6-8(2-3-10(9)14)11(15)4-5-12(16)17/h2-3,6-7,11,15H,4-5H2,1H3,(H,16,17).
What are the key properties of 4-hydroxy-4-(1-methylbenzimidazol-5-yl)butanoic acid?
4-hydroxy-4-(1-methylbenzimidazol-5-yl)butanoic acid has a molecular weight of 234.25 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-(1-methylbenzimidazol-5-yl)butanoic acid is sourced from PubChem (CID 82347089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).