2-amino-2-benzyl-4-[(2-carboxyethyl)(hydroxy)phosphoryl]butanoic acid

• ChemBase ID: 189706
• Molecular Formular: C14H20NO6P
• Molecular Mass: 329.285461
• Monoisotopic Mass: 329.102824
• SMILES: C(C(=O)O)(CCP(=O)(CCC(=O)O)O)(Cc1ccccc1)N
• Canonical SMILES: OC(=O)CCP(=O)(CCC(C(=O)O)(Cc1ccccc1)N)O
• InChI: InChI=1S/C14H20NO6P/c15-14(13(18)19,10-11-4-2-1-3-5-11)7-9-22(20,21)8-6-12(16)17/h1-5H,6-10,15H2,(H,16,17)(H,18,19)(H,20,21)
• InChIKey: OQNIZLXTZZLTLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-benzyl-4-[(2-carboxyethyl)(hydroxy)phosphoryl]butanoic acid
• IUPAC Traditional name: 2-amino-2-benzyl-4-[2-carboxyethyl(hydroxy)phosphoryl]butanoic acid

Database IDs

• PubChem SID: 164245616
• PubChem CID: 3709539

CALCULATED PROPERTIES

• Acid pKa: 1.7241696
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -5.9353204
• LogD (pH = 7.4): -8.366511
• Log P: -2.155661
• Molar Refractivity: 79.6943 cm^3
• Polarizability: 31.470083 Å^3
• Polar Surface Area: 137.92 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds