2-({[amino(phenyl)methyl](hydroxy)phosphoryl}methyl)-4-methylpentanoic acid hydrochloride

• ChemBase ID: 215294
• Molecular Formular: C14H23ClNO4P
• Molecular Mass: 335.763481
• Monoisotopic Mass: 335.10532253
• SMILES: P(=O)(C(c1ccccc1)N)(CC(C(=O)O)CC(C)C)O.Cl
• Canonical SMILES: NC(P(=O)(CC(C(=O)O)CC(C)C)O)c1ccccc1.Cl
• InChI: InChI=1S/C14H22NO4P.ClH/c1-10(2)8-12(14(16)17)9-20(18,19)13(15)11-6-4-3-5-7-11;/h3-7,10,12-13H,8-9,15H2,1-2H3,(H,16,17)(H,18,19);1H
• InChIKey: NLQYAOCSTGQQPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[amino(phenyl)methyl](hydroxy)phosphoryl}methyl)-4-methylpentanoic acid hydrochloride
• IUPAC Traditional name: 2-{[amino(phenyl)methyl(hydroxy)phosphoryl]methyl}-4-methylpentanoic acid hydrochloride

Database IDs

• PubChem SID: 164271204
• PubChem CID: 52994220

CALCULATED PROPERTIES

• Acid pKa: -0.17734884
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.18821679
• LogD (pH = 7.4): -1.9850053
• Log P: 0.562027
• Molar Refractivity: 77.2694 cm^3
• Polarizability: 30.84434 Å^3
• Polar Surface Area: 100.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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