2-amino-6-[hydroxy(2-phenylethyl)phosphoryl]hexanoic acid

• ChemBase ID: 189531
• Molecular Formular: C14H22NO4P
• Molecular Mass: 299.302541
• Monoisotopic Mass: 299.12864482
• SMILES: P(=O)(CCc1ccccc1)(O)CCCCC(C(=O)O)N
• Canonical SMILES: OC(=O)C(CCCCP(=O)(CCc1ccccc1)O)N
• InChI: InChI=1S/C14H22NO4P/c15-13(14(16)17)8-4-5-10-20(18,19)11-9-12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11,15H2,(H,16,17)(H,18,19)
• InChIKey: ULJLJMPALGRIPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-[hydroxy(2-phenylethyl)phosphoryl]hexanoic acid
• IUPAC Traditional name: 2-amino-6-[hydroxy(2-phenylethyl)phosphoryl]hexanoic acid

Database IDs

• PubChem SID: 164245441
• PubChem CID: 3471643

CALCULATED PROPERTIES

• Acid pKa: 1.8297497
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.2834952
• LogD (pH = 7.4): -4.18077
• Log P: -0.81475514
• Molar Refractivity: 78.1912 cm^3
• Polarizability: 30.84841 Å^3
• Polar Surface Area: 100.62 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds