hexyl[(2S)-2-methyl-3-phenylpropoxy]phosphinic acid

• ChemBase ID: 4620
• Molecular Formular: C16H27O3P
• Molecular Mass: 298.357541
• Monoisotopic Mass: 298.16978135
• SMILES: CCCCCC[P@@](=O)(O)OC[C@@H](C)Cc1ccccc1
• Canonical SMILES: CCCCCC[P@](=O)(OC[C@H](Cc1ccccc1)C)O
• InChI: InChI=1S/C16H27O3P/c1-3-4-5-9-12-20(17,18)19-14-15(2)13-16-10-7-6-8-11-16/h6-8,10-11,15H,3-5,9,12-14H2,1-2H3,(H,17,18)/t15-/m0/s1
• InChIKey: MMTDYBZZRYOMFD-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexyl[(2S)-2-methyl-3-phenylpropoxy]phosphinic acid
• IUPAC Traditional name: hexyl(2S)-2-methyl-3-phenylpropoxyphosphinic acid
• Synonyms: HEXYLPHOSPHONIC ACID (S)-2-METHYL-3-PHENYLPROPYL ESTER

Database IDs

• PubChem SID: 160968052; 99443437
• PubChem CID: 4369426

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): 1.9902608
• LogD (pH = 7.4): 1.9662677
• Log P: 4.271775
• Molar Refractivity: 83.2999 cm^3
• Polarizability: 33.148724 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true
• Acid pKa: 1.9566282
• H Acceptors: 2

ALOGPS 2.1

• Log P: 3.86
• LOG S: -3.9
• Solubility (Water): 3.73e-02 g/l

DETAILS

DrugBank - DB06966

Drug information: experimental