(3R)-3-hydroxy-3-(1-methylbenzimidazol-5-yl)propanoic acid

C11H12N2O3 — CID 95997414

IUPAC(3R)-3-hydroxy-3-(1-methylbenzimidazol-5-yl)propanoic acid
SMILESCn1cnc2cc([C@H](O)CC(=O)O)ccc21
InChIInChI=1S/C11H12N2O3/c1-13-6-12-8-4-7(2-3-9(8)13)10(14)5-11(15)16/h2-4,6,10,14H,5H2,1H3,(H,15,16)/t10-/m1/s1
InChIKeyCAXNPIBVBZPDKV-SNVBAGLBSA-N
MW220.23 g/mol
LogP1.08
Rot. Bonds3

About (3R)-3-hydroxy-3-(1-methylbenzimidazol-5-yl)propanoic acid

(3R)-3-hydroxy-3-(1-methylbenzimidazol-5-yl)propanoic acid (PubChem CID 95997414) has the molecular formula C11H12N2O3 and a molecular weight of 220.23 g/mol. Its IUPAC name is (3R)-3-hydroxy-3-(1-methylbenzimidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name(3R)-3-hydroxy-3-(1-methylbenzimidazol-5-yl)propanoic acid
PubChem CID95997414
Molecular FormulaC11H12N2O3
Molecular Weight220.23 g/mol
Exact Mass220.08
IUPAC Name(3R)-3-hydroxy-3-(1-methylbenzimidazol-5-yl)propanoic acid
SMILESCn1cnc2cc([C@H](O)CC(=O)O)ccc21
InChIInChI=1S/C11H12N2O3/c1-13-6-12-8-4-7(2-3-9(8)13)10(14)5-11(15)16/h2-4,6,10,14H,5H2,1H3,(H,15,16)/t10-/m1/s1
InChIKeyCAXNPIBVBZPDKV-SNVBAGLBSA-N
XLogP1.08
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-Isopropyl-1H-benzoimidazole-5-carboxylic acid
CID 4712703
Methyl 1-phenyl-1H-benzo[d]imidazole-5-carboxylate
CID 5328469
(1S,3S,7S,10R,11S,12S,16R)-3-(1,2-dimethylbenzimidazol-5-yl)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 44326408
(4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-(1-methylbenzimidazol-5-yl)-1-oxacyclohexadec-13-ene-2,6-dione
CID 44326447
(4S,7R,8S,9S,13Z,16S)-16-(1,2-dimethylbenzimidazol-5-yl)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione
CID 44326678
1-Methyl-1H-benzimidazole-5-carboxylic acid
CID 4913063
1-Cyclohexylbenzodiazole-5-carboxylic acid
CID 513903
1-Phenyl-1H-benzoimidazole-5-carboxylic acid
CID 5328468
(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-(1-methylbenzimidazol-5-yl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 44326430
1-Cyclohexyl-2-methyl-1H-benzoimidazole-5-carboxylic acid
CID 744874
1-Cyclopentyl-1,3-benzodiazole-5-carboxylic acid
CID 4162626
1,2-dimethyl-1H-1,3-benzodiazole-5-carboxylic acid
CID 845260

Frequently Asked Questions

What is the IUPAC name of (3R)-3-hydroxy-3-(1-methylbenzimidazol-5-yl)propanoic acid?
The IUPAC name of (3R)-3-hydroxy-3-(1-methylbenzimidazol-5-yl)propanoic acid (CID 95997414) is (3R)-3-hydroxy-3-(1-methylbenzimidazol-5-yl)propanoic acid.
What is the SMILES notation for (3R)-3-hydroxy-3-(1-methylbenzimidazol-5-yl)propanoic acid?
The canonical SMILES for (3R)-3-hydroxy-3-(1-methylbenzimidazol-5-yl)propanoic acid is Cn1cnc2cc([C@H](O)CC(=O)O)ccc21.
What is the InChIKey of (3R)-3-hydroxy-3-(1-methylbenzimidazol-5-yl)propanoic acid?
The InChIKey is CAXNPIBVBZPDKV-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H12N2O3/c1-13-6-12-8-4-7(2-3-9(8)13)10(14)5-11(15)16/h2-4,6,10,14H,5H2,1H3,(H,15,16)/t10-/m1/s1.
What are the key properties of (3R)-3-hydroxy-3-(1-methylbenzimidazol-5-yl)propanoic acid?
(3R)-3-hydroxy-3-(1-methylbenzimidazol-5-yl)propanoic acid has a molecular weight of 220.23 g/mol, XLogP of 1.08, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-hydroxy-3-(1-methylbenzimidazol-5-yl)propanoic acid is sourced from PubChem (CID 95997414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).