2-amino-7-[hydroxy(2-phenylethyl)phosphoryl]heptanoic acid

• ChemBase ID: 189684
• Molecular Formular: C15H24NO4P
• Molecular Mass: 313.329121
• Monoisotopic Mass: 313.14429488
• SMILES: P(=O)(CCc1ccccc1)(O)CCCCCC(C(=O)O)N
• Canonical SMILES: OC(=O)C(CCCCCP(=O)(CCc1ccccc1)O)N
• InChI: InChI=1S/C15H24NO4P/c16-14(15(17)18)9-5-2-6-11-21(19,20)12-10-13-7-3-1-4-8-13/h1,3-4,7-8,14H,2,5-6,9-12,16H2,(H,17,18)(H,19,20)
• InChIKey: HXFOQPAMWAWQNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-7-[hydroxy(2-phenylethyl)phosphoryl]heptanoic acid
• IUPAC Traditional name: 2-amino-7-[hydroxy(2-phenylethyl)phosphoryl]heptanoic acid

Database IDs

• PubChem SID: 164245594
• PubChem CID: 3693536

CALCULATED PROPERTIES

• Acid pKa: 1.820913
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.9217014
• LogD (pH = 7.4): -3.7880168
• Log P: -0.4271313
• Molar Refractivity: 82.7922 cm^3
• Polarizability: 32.68239 Å^3
• Polar Surface Area: 100.62 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds