(3R)-3-amino-4-(benzyloxy)-4-oxobutanoic acid

• ChemBase ID: 155563
• Molecular Formular: C11H13NO4
• Molecular Mass: 223.22522
• Monoisotopic Mass: 223.0844579
• SMILES: c1ccc(cc1)COC(=O)[C@@H](CC(=O)O)N
• Canonical SMILES: N[C@@H](C(=O)OCc1ccccc1)CC(=O)O
• InChI: InChI=1S/C11H13NO4/c12-9(6-10(13)14)11(15)16-7-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,13,14)/t9-/m1/s1
• InChIKey: NJSRYBIBUXBNSW-SECBINFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-3-amino-4-(benzyloxy)-4-oxobutanoic acid
• IUPAC Traditional name: (3R)-3-amino-4-(benzyloxy)-4-oxobutanoic acid
• Synonyms: D-Aspartic acid α-benzyl ester

Database IDs

• CAS Number: 6367-42-6
• MDL Number: MFCD00037289
• PubChem SID: 24890512; 162249701
• PubChem CID: 6995008

CALCULATED PROPERTIES

• Acid pKa: 3.5809476
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6013464
• LogD (pH = 7.4): -1.8366604
• Log P: -1.6074561
• 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

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C

Product Information

• Empirical Formula (Hill Notation): C11H13NO4