2-amino-2-benzyl-5-phosphonopentanoic acid

• ChemBase ID: 189611
• Molecular Formular: C12H18NO5P
• Molecular Mass: 287.248781
• Monoisotopic Mass: 287.09225931
• SMILES: P(=O)(O)(O)CCCC(C(=O)O)(Cc1ccccc1)N
• Canonical SMILES: OC(=O)C(Cc1ccccc1)(CCCP(=O)(O)O)N
• InChI: InChI=1S/C12H18NO5P/c13-12(11(14)15,7-4-8-19(16,17)18)9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9,13H2,(H,14,15)(H2,16,17,18)
• InChIKey: INNSNCKMMLGBAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-benzyl-5-phosphonopentanoic acid
• IUPAC Traditional name: 2-amino-2-benzyl-5-phosphonopentanoic acid

Database IDs

• PubChem SID: 164245521
• PubChem CID: 3720896

CALCULATED PROPERTIES

• Acid pKa: 1.6895789
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -3.9282806
• LogD (pH = 7.4): -4.64283
• Log P: -1.2949013
• Molar Refractivity: 69.9238 cm^3
• Polarizability: 27.682087 Å^3
• Polar Surface Area: 120.85 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds