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

• ChemBase ID: 189530
• Molecular Formular: C7H14NO6P
• Molecular Mass: 239.162921
• Monoisotopic Mass: 239.0558738
• SMILES: P(=O)(CCC(=O)O)(CC[C@H](C(=O)O)N)O
• Canonical SMILES: OC(=O)CCP(=O)(CC[C@H](C(=O)O)N)O
• InChI: InChI=1S/C7H14NO6P/c8-5(7(11)12)1-3-15(13,14)4-2-6(9)10/h5H,1-4,8H2,(H,9,10)(H,11,12)(H,13,14)/t5-/m1/s1
• InChIKey: CIOKCIBFBZYLCA-RXMQYKEDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245440
• PubChem CID: 1608415

CALCULATED PROPERTIES

• Acid pKa: 1.6822808
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -7.78017
• LogD (pH = 7.4): -10.161348
• Log P: -4.0803533
• Molar Refractivity: 50.362 cm^3
• Polarizability: 20.248096 Å^3
• Polar Surface Area: 137.92 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds