2-(2-phenylacetamido)-7-phosphonoheptanoic acid

• ChemBase ID: 190150
• Molecular Formular: C15H22NO6P
• Molecular Mass: 343.312041
• Monoisotopic Mass: 343.11847406
• SMILES: P(=O)(O)(O)CCCCCC(NC(=O)Cc1ccccc1)C(=O)O
• Canonical SMILES: O=C(NC(C(=O)O)CCCCCP(=O)(O)O)Cc1ccccc1
• InChI: InChI=1S/C15H22NO6P/c17-14(11-12-7-3-1-4-8-12)16-13(15(18)19)9-5-2-6-10-23(20,21)22/h1,3-4,7-8,13H,2,5-6,9-11H2,(H,16,17)(H,18,19)(H2,20,21,22)
• InChIKey: FDQHCBNEKYIVHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-phenylacetamido)-7-phosphonoheptanoic acid
• IUPAC Traditional name: 2-(2-phenylacetamido)-7-phosphonoheptanoic acid

Database IDs

• PubChem SID: 164246060
• PubChem CID: 3716320

CALCULATED PROPERTIES

• Acid pKa: 1.8079934
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -2.903094
• LogD (pH = 7.4): -4.6722374
• Log P: 0.79424524
• Molar Refractivity: 83.9592 cm^3
• Polarizability: 32.92611 Å^3
• Polar Surface Area: 123.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds