(2R)-2-amino-3-[(diethoxyphosphoryl)oxy]propanoic acid

• ChemBase ID: 2105
• Molecular Formular: C7H16NO6P
• Molecular Mass: 241.178801
• Monoisotopic Mass: 241.07152387
• SMILES: CCOP(=O)(OCC)OC[C@@H](N)C(=O)O
• Canonical SMILES: CCOP(=O)(OCC)OC[C@H](C(=O)O)N
• InChI: InChI=1S/C7H16NO6P/c1-3-12-15(11,13-4-2)14-5-6(8)7(9)10/h6H,3-5,8H2,1-2H3,(H,9,10)/t6-/m1/s1
• InChIKey: MOFCKRBDMJNCOC-ZCFIWIBFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-3-[(diethoxyphosphoryl)oxy]propanoic acid
• IUPAC Traditional name: (2R)-2-amino-3-[(diethoxyphosphoryl)oxy]propanoic acid
• Synonyms: 2-Amino-3-(Diethoxy-Phosphoryloxy)-Propionic Acid

Database IDs

• PubChem SID: 160965559; 46508316
• PubChem CID: 46936367

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.1870558
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.5419664
• LogD (pH = 7.4): -2.5464056
• Log P: -2.5419743
• Molar Refractivity: 51.3757 cm^3
• Polarizability: 21.292707 Å^3
• Polar Surface Area: 108.08 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -1.36
• LOG S: -0.84
• Solubility (Water): 3.50e+01 g/l

DETAILS

DrugBank - DB02364

Drug information: experimental