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

• ChemBase ID: 102223
• Molecular Formular: C11H13NO4
• Molecular Mass: 223.22522
• Monoisotopic Mass: 223.0844579
• SMILES: N[C@@H](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-/m0/s1
• InChIKey: VGALFAWDSNRXJK-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-4-(benzyloxy)-4-oxobutanoic acid
• IUPAC Traditional name: (2S)-2-amino-4-(benzyloxy)-4-oxobutanoic acid
• Synonyms: H-Asp(obzl)-OH; β-Benzyl L-aspartate; L-Aspartic acid β-benzyl ester; H-Asp(OBzl)-OH; beta-Benzyl L-aspartate; L-Aspartic acid 4-benzyl ester; (2S)-2-amino-4-(benzyloxy)-4-oxobutanoic acid; L-Aspartic acid β-benzyl ester; L-Aspartic acid 4-benzyl ester; β-BENZYL-L-ASPARTATE; L-天冬氨酸 4-苄酯

Database IDs

• CAS Number: 2177-63-1
• EC Number: 218-541-8
• MDL Number: MFCD00037208
• Beilstein Number: 1983183
• PubChem SID: 162089584; 24891628
• PubChem CID: 101186

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

Physical Property

• Melting Point: ca 220°C dec.
• Optical Rotation: +27.5 (c=1 in 1N HCl)
• Hydrophobicity(logP): -0.71

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: 95%; 98%

DETAILS

MP Biomedicals - 02100662

Crystalline