2-amino-2-{2-[hydroxy(2-phenylethyl)phosphoryl]ethyl}-3-methylbutanoic acid hydrochloride

• ChemBase ID: 190651
• Molecular Formular: C15H25ClNO4P
• Molecular Mass: 349.790061
• Monoisotopic Mass: 349.1209726
• SMILES: C(C(=O)O)(CCP(=O)(CCc1ccccc1)O)(N)C(C)C.Cl
• Canonical SMILES: CC(C(C(=O)O)(CCP(=O)(CCc1ccccc1)O)N)C.Cl
• InChI: InChI=1S/C15H24NO4P.ClH/c1-12(2)15(16,14(17)18)9-11-21(19,20)10-8-13-6-4-3-5-7-13;/h3-7,12H,8-11,16H2,1-2H3,(H,17,18)(H,19,20);1H
• InChIKey: NTYUSBYOSHXPJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-{2-[hydroxy(2-phenylethyl)phosphoryl]ethyl}-3-methylbutanoic acid hydrochloride
• IUPAC Traditional name: 2-amino-2-{2-[hydroxy(2-phenylethyl)phosphoryl]ethyl}-3-methylbutanoic acid hydrochloride

Database IDs

• PubChem SID: 164246561
• PubChem CID: 52993703

CALCULATED PROPERTIES

• Acid pKa: 1.8022358
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.1093035
• LogD (pH = 7.4): -3.9595425
• Log P: -0.58672
• Molar Refractivity: 82.6545 cm^3
• Polarizability: 32.68239 Å^3
• Polar Surface Area: 100.62 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds