2-(2-phenylacetamido)-8-phosphonooctanoic acid

• ChemBase ID: 190027
• Molecular Formular: C16H24NO6P
• Molecular Mass: 357.338621
• Monoisotopic Mass: 357.13412412
• SMILES: P(=O)(O)(O)CCCCCCC(NC(=O)Cc1ccccc1)C(=O)O
• Canonical SMILES: O=C(NC(C(=O)O)CCCCCCP(=O)(O)O)Cc1ccccc1
• InChI: InChI=1S/C16H24NO6P/c18-15(12-13-8-4-3-5-9-13)17-14(16(19)20)10-6-1-2-7-11-24(21,22)23/h3-5,8-9,14H,1-2,6-7,10-12H2,(H,17,18)(H,19,20)(H2,21,22,23)
• InChIKey: HBUPUMASTIWYOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-phenylacetamido)-8-phosphonooctanoic acid
• IUPAC Traditional name: 2-(2-phenylacetamido)-8-phosphonooctanoic acid

Database IDs

• PubChem SID: 164245937
• PubChem CID: 3745528

CALCULATED PROPERTIES

• Acid pKa: 1.8076674
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -2.4893725
• LogD (pH = 7.4): -4.252391
• Log P: 1.2144845
• Molar Refractivity: 88.5602 cm^3
• Polarizability: 34.749836 Å^3
• Polar Surface Area: 123.93 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds