(2S)-2-(1H-benzimidazol-2-ylsulfanyl)-3-phenylpropanoic acid

C16H14N2O2S — CID 42066690

IUPAC(2S)-2-(1H-benzimidazol-2-ylsulfanyl)-3-phenylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)Sc1nc2ccccc2[nH]1
InChIInChI=1S/C16H14N2O2S/c19-15(20)14(10-11-6-2-1-3-7-11)21-16-17-12-8-4-5-9-13(12)18-16/h1-9,14H,10H2,(H,17,18)(H,19,20)/t14-/m0/s1
InChIKeyCQKZCOPIXMOICO-AWEZNQCLSA-N
MW298.37 g/mol
LogP3.35
Rot. Bonds5

About (2S)-2-(1H-benzimidazol-2-ylsulfanyl)-3-phenylpropanoic acid

(2S)-2-(1H-benzimidazol-2-ylsulfanyl)-3-phenylpropanoic acid (PubChem CID 42066690) has the molecular formula C16H14N2O2S and a molecular weight of 298.37 g/mol. Its IUPAC name is (2S)-2-(1H-benzimidazol-2-ylsulfanyl)-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-(1H-benzimidazol-2-ylsulfanyl)-3-phenylpropanoic acid
PubChem CID42066690
Molecular FormulaC16H14N2O2S
Molecular Weight298.37 g/mol
Exact Mass298.08
IUPAC Name(2S)-2-(1H-benzimidazol-2-ylsulfanyl)-3-phenylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)Sc1nc2ccccc2[nH]1
InChIInChI=1S/C16H14N2O2S/c19-15(20)14(10-11-6-2-1-3-7-11)21-16-17-12-8-4-5-9-13(12)18-16/h1-9,14H,10H2,(H,17,18)(H,19,20)/t14-/m0/s1
InChIKeyCQKZCOPIXMOICO-AWEZNQCLSA-N
XLogP3.35
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1H-benzimidazol-2-ylsulfanyl)-3-phenylpropanoic acid
CID 16649578
(2R)-2-(1H-benzimidazol-2-ylsulfanyl)-3-(4-chlorophenyl)propanoic acid
CID 940896
3-amino-2-(1H-benzimidazol-2-ylsulfanyl)propanoic acid
CID 64695466
3-(1H-benzimidazol-2-ylsulfanyl)-2-benzylbutanoic acid
CID 70493776
2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-3-phenylpropanoic acid
CID 57371568
4-(1H-benzimidazol-2-ylsulfanyl)-2,2-dimethylpentanedioic acid
CID 18967189
2-(1H-benzimidazol-2-ylsulfanyl)propanoic acid
CID 591299
(2R)-2-(1H-benzimidazol-2-ylsulfanyl)-N-benzyl-N-methylpropanamide
CID 7756102
[1-(1H-benzimidazol-2-ylsulfanyl)-1-carboxyoxy-3-methoxypropan-2-yl] hydrogen carbonate
CID 70459322
3-(1H-benzimidazol-2-ylsulfanyl)propanoic acid
CID 720877
azanium 2-(1H-benzimidazol-2-ylsulfanyl)-4-oxo-4-(propan-2-ylamino)butanoate
CID 70410966
2-(1H-benzimidazol-2-ylsulfanyl)-2-phenylacetohydrazide
CID 63581501

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1H-benzimidazol-2-ylsulfanyl)-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-(1H-benzimidazol-2-ylsulfanyl)-3-phenylpropanoic acid (CID 42066690) is (2S)-2-(1H-benzimidazol-2-ylsulfanyl)-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-(1H-benzimidazol-2-ylsulfanyl)-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-(1H-benzimidazol-2-ylsulfanyl)-3-phenylpropanoic acid is O=C(O)[C@H](Cc1ccccc1)Sc1nc2ccccc2[nH]1.
What is the InChIKey of (2S)-2-(1H-benzimidazol-2-ylsulfanyl)-3-phenylpropanoic acid?
The InChIKey is CQKZCOPIXMOICO-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H14N2O2S/c19-15(20)14(10-11-6-2-1-3-7-11)21-16-17-12-8-4-5-9-13(12)18-16/h1-9,14H,10H2,(H,17,18)(H,19,20)/t14-/m0/s1.
What are the key properties of (2S)-2-(1H-benzimidazol-2-ylsulfanyl)-3-phenylpropanoic acid?
(2S)-2-(1H-benzimidazol-2-ylsulfanyl)-3-phenylpropanoic acid has a molecular weight of 298.37 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1H-benzimidazol-2-ylsulfanyl)-3-phenylpropanoic acid is sourced from PubChem (CID 42066690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).