(2R)-2-amino-4-(benzyloxy)-4-oxobutanoic acid

• ChemBase ID: 288307
• Molecular Formular: C11H13NO4
• Molecular Mass: 223.22522
• Monoisotopic Mass: 223.0844579
• SMILES: [C@@H](N)(CC(=O)OCc1ccccc1)C(=O)O
• Canonical SMILES: N[C@@H](C(=O)O)CC(=O)OCc1ccccc1
• InChI: InChI=1S/C11H13NO4/c12-9(11(14)15)6-10(13)16-7-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,14,15)/t9-/m1/s1
• InChIKey: VGALFAWDSNRXJK-SECBINFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-4-(benzyloxy)-4-oxobutanoic acid
• IUPAC Traditional name: (2R)-2-amino-4-(benzyloxy)-4-oxobutanoic acid
• Synonyms: H-D-Asp(OBzl)-OH

Database IDs

• CAS Number: 13188-89-1
• MDL Number: MFCD00077100
• PubChem SID: 180673838
• PubChem CID: 6951056

CALCULATED PROPERTIES

• Acid pKa: 1.9748724
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6114095
• LogD (pH = 7.4): -1.6360878
• Log P: -1.6114191
• Molar Refractivity: 55.9144 cm^3
• Polarizability: 22.374277 Å^3
• Polar Surface Area: 89.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%