methyl (2S)-2-{[(benzyloxy)carbonyl]amino}-2-(dimethoxyphosphoryl)acetate

• ChemBase ID: 287443
• Molecular Formular: C13H18NO7P
• Molecular Mass: 331.258281
• Monoisotopic Mass: 331.08208855
• SMILES: [C@@H](P(=O)(OC)OC)(NC(=O)OCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)[C@H](P(=O)(OC)OC)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C13H18NO7P/c1-18-12(15)11(22(17,19-2)20-3)14-13(16)21-9-10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3,(H,14,16)/t11-/m0/s1
• InChIKey: GSYSFVSGPABNNL-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-{[(benzyloxy)carbonyl]amino}-2-(dimethoxyphosphoryl)acetate
• IUPAC Traditional name: methyl (2S)-2-{[(benzyloxy)carbonyl]amino}-2-(dimethoxyphosphoryl)acetate
• Synonyms: Methyl 2-(((benzyloxy)carbonyl)amino)-2-(dimethoxyphosphoryl)acetate

Database IDs

• CAS Number: 88568-95-0
• MDL Number: MFCD00043304
• PubChem SID: 180672974
• PubChem CID: 7004989

CALCULATED PROPERTIES

• Acid pKa: 12.7372055
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3748896
• LogD (pH = 7.4): 1.3748877
• Log P: 1.3748896
• Molar Refractivity: 75.9036 cm^3
• Polarizability: 30.744463 Å^3
• Polar Surface Area: 100.16 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%