(3R)-3-(benzimidazol-1-yl)-4-phenylbutanoic acid

C17H16N2O2 — CID 58653664

IUPAC(3R)-3-(benzimidazol-1-yl)-4-phenylbutanoic acid
SMILESO=C(O)C[C@@H](Cc1ccccc1)n1cnc2ccccc21
InChIInChI=1S/C17H16N2O2/c20-17(21)11-14(10-13-6-2-1-3-7-13)19-12-18-15-8-4-5-9-16(15)19/h1-9,12,14H,10-11H2,(H,20,21)/t14-/m1/s1
InChIKeySFQHHKAMLVXLPR-CQSZACIVSA-N
MW280.33 g/mol
LogP3.29
Rot. Bonds5

About (3R)-3-(benzimidazol-1-yl)-4-phenylbutanoic acid

(3R)-3-(benzimidazol-1-yl)-4-phenylbutanoic acid (PubChem CID 58653664) has the molecular formula C17H16N2O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is (3R)-3-(benzimidazol-1-yl)-4-phenylbutanoic acid.

Molecular Properties

Compound Name(3R)-3-(benzimidazol-1-yl)-4-phenylbutanoic acid
PubChem CID58653664
Molecular FormulaC17H16N2O2
Molecular Weight280.33 g/mol
Exact Mass280.12
IUPAC Name(3R)-3-(benzimidazol-1-yl)-4-phenylbutanoic acid
SMILESO=C(O)C[C@@H](Cc1ccccc1)n1cnc2ccccc21
InChIInChI=1S/C17H16N2O2/c20-17(21)11-14(10-13-6-2-1-3-7-13)19-12-18-15-8-4-5-9-16(15)19/h1-9,12,14H,10-11H2,(H,20,21)/t14-/m1/s1
InChIKeySFQHHKAMLVXLPR-CQSZACIVSA-N
XLogP3.29
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(benzimidazol-1-yl)-4-phenylbutanoic acid?
The IUPAC name of (3R)-3-(benzimidazol-1-yl)-4-phenylbutanoic acid (CID 58653664) is (3R)-3-(benzimidazol-1-yl)-4-phenylbutanoic acid.
What is the SMILES notation for (3R)-3-(benzimidazol-1-yl)-4-phenylbutanoic acid?
The canonical SMILES for (3R)-3-(benzimidazol-1-yl)-4-phenylbutanoic acid is O=C(O)C[C@@H](Cc1ccccc1)n1cnc2ccccc21.
What is the InChIKey of (3R)-3-(benzimidazol-1-yl)-4-phenylbutanoic acid?
The InChIKey is SFQHHKAMLVXLPR-CQSZACIVSA-N. The full InChI is InChI=1S/C17H16N2O2/c20-17(21)11-14(10-13-6-2-1-3-7-13)19-12-18-15-8-4-5-9-16(15)19/h1-9,12,14H,10-11H2,(H,20,21)/t14-/m1/s1.
What are the key properties of (3R)-3-(benzimidazol-1-yl)-4-phenylbutanoic acid?
(3R)-3-(benzimidazol-1-yl)-4-phenylbutanoic acid has a molecular weight of 280.33 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(benzimidazol-1-yl)-4-phenylbutanoic acid is sourced from PubChem (CID 58653664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).