(2S)-5-phenyl-2-(sulfanylmethyl)pentanoic acid

• ChemBase ID: 5788
• Molecular Formular: C12H16O2S
• Molecular Mass: 224.31924
• Monoisotopic Mass: 224.08710075
• SMILES: c1ccccc1CCC[C@@H](C(=O)O)CS
• Canonical SMILES: SC[C@H](C(=O)O)CCCc1ccccc1
• InChI: InChI=1S/C12H16O2S/c13-12(14)11(9-15)8-4-7-10-5-2-1-3-6-10/h1-3,5-6,11,15H,4,7-9H2,(H,13,14)/t11-/m1/s1
• InChIKey: HEPZYEZEUMVYDV-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-5-phenyl-2-(sulfanylmethyl)pentanoic acid
• IUPAC Traditional name: (2S)-5-phenyl-2-(sulfanylmethyl)pentanoic acid
• Synonyms: (S)-2-(MERCAPTOMETHYL)-5-PHENYLPENTANOIC ACID

Database IDs

• PubChem SID: 99444632; 160969215
• PubChem CID: 24748045

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.8088217
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.6872396
• LogD (pH = 7.4): 0.912717
• Log P: 3.4582846
• Molar Refractivity: 63.5464 cm^3
• Polarizability: 24.864975 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.21
• LOG S: -3.7
• Solubility (Water): 4.44e-02 g/l

DETAILS

DrugBank - DB08161

Drug information: experimental