2-amino-6-(diphenylphosphoroso)hexanoic acid hydrochloride

• ChemBase ID: 189614
• Molecular Formular: C18H23ClNO3P
• Molecular Mass: 367.806881
• Monoisotopic Mass: 367.11040791
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)CCCCC(C(=O)O)N.Cl
• Canonical SMILES: OC(=O)C(CCCCP(=O)(c1ccccc1)c1ccccc1)N.Cl
• InChI: InChI=1S/C18H22NO3P.ClH/c19-17(18(20)21)13-7-8-14-23(22,15-9-3-1-4-10-15)16-11-5-2-6-12-16;/h1-6,9-12,17H,7-8,13-14,19H2,(H,20,21);1H
• InChIKey: LLQYAEUBOONBEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-(diphenylphosphoroso)hexanoic acid hydrochloride
• IUPAC Traditional name: 2-amino-6-(diphenylphosphoroso)hexanoic acid hydrochloride

Database IDs

• PubChem SID: 164245524
• PubChem CID: 52993658

CALCULATED PROPERTIES

• Acid pKa: 2.0148118
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.1646876
• LogD (pH = 7.4): 0.16045278
• Log P: 0.164641
• Molar Refractivity: 91.2345 cm^3
• Polarizability: 36.421886 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds