2-amino-4-[hydroxy(2-phenylethyl)phosphoryl]-2-methylbutanoic acid

• ChemBase ID: 190371
• Molecular Formular: C13H20NO4P
• Molecular Mass: 285.275961
• Monoisotopic Mass: 285.11299476
• SMILES: P(=O)(CCC(C(=O)O)(N)C)(CCc1ccccc1)O
• Canonical SMILES: OC(=O)C(CCP(=O)(CCc1ccccc1)O)(N)C
• InChI: InChI=1S/C13H20NO4P/c1-13(14,12(15)16)8-10-19(17,18)9-7-11-5-3-2-4-6-11/h2-6H,7-10,14H2,1H3,(H,15,16)(H,17,18)
• InChIKey: UIXDRRDJLLNKOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-[hydroxy(2-phenylethyl)phosphoryl]-2-methylbutanoic acid
• IUPAC Traditional name: 2-amino-4-[hydroxy(2-phenylethyl)phosphoryl]-2-methylbutanoic acid

Database IDs

• PubChem SID: 164246281
• PubChem CID: 3800217

CALCULATED PROPERTIES

• Acid pKa: 1.7778672
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.0567484
• LogD (pH = 7.4): -4.837484
• Log P: -1.4819151
• Molar Refractivity: 73.6589 cm^3
• Polarizability: 29.015806 Å^3
• Polar Surface Area: 100.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds