2-(2-phenylacetamido)-5-phosphonopentanoic acid

• ChemBase ID: 189633
• Molecular Formular: C13H18NO6P
• Molecular Mass: 315.258881
• Monoisotopic Mass: 315.08717393
• SMILES: P(=O)(O)(O)CCCC(NC(=O)Cc1ccccc1)C(=O)O
• Canonical SMILES: O=C(NC(C(=O)O)CCCP(=O)(O)O)Cc1ccccc1
• InChI: InChI=1S/C13H18NO6P/c15-12(9-10-5-2-1-3-6-10)14-11(13(16)17)7-4-8-21(18,19)20/h1-3,5-6,11H,4,7-9H2,(H,14,15)(H,16,17)(H2,18,19,20)
• InChIKey: XIXARRXCSHROMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-phenylacetamido)-5-phosphonopentanoic acid
• IUPAC Traditional name: 2-(2-phenylacetamido)-5-phosphonopentanoic acid

Database IDs

• PubChem SID: 164245543
• PubChem CID: 3743331

CALCULATED PROPERTIES

• Acid pKa: 1.807302
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -3.833295
• LogD (pH = 7.4): -5.571992
• Log P: -0.04623313
• Molar Refractivity: 74.7572 cm^3
• Polarizability: 29.285404 Å^3
• Polar Surface Area: 123.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds