2-amino-4-{2-[hydroxy(2-phenylethyl)phosphoryl]ethoxy}butanoic acid

• ChemBase ID: 190630
• Molecular Formular: C14H22NO5P
• Molecular Mass: 315.301941
• Monoisotopic Mass: 315.12355944
• SMILES: P(=O)(CCOCCC(C(=O)O)N)(CCc1ccccc1)O
• Canonical SMILES: OC(=O)C(CCOCCP(=O)(CCc1ccccc1)O)N
• InChI: InChI=1S/C14H22NO5P/c15-13(14(16)17)6-8-20-9-11-21(18,19)10-7-12-4-2-1-3-5-12/h1-5,13H,6-11,15H2,(H,16,17)(H,18,19)
• InChIKey: YCFBPVMSYXKSGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-{2-[hydroxy(2-phenylethyl)phosphoryl]ethoxy}butanoic acid
• IUPAC Traditional name: 2-amino-4-{2-[hydroxy(2-phenylethyl)phosphoryl]ethoxy}butanoic acid

Database IDs

• PubChem SID: 164246540
• PubChem CID: 3328422

CALCULATED PROPERTIES

• Acid pKa: 1.7194233
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -4.340778
• LogD (pH = 7.4): -5.023125
• Log P: -1.6910313
• Molar Refractivity: 79.5755 cm^3
• Polarizability: 31.576887 Å^3
• Polar Surface Area: 109.85 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds