(2R)-4-(benzyloxy)-2-{[(tert-butoxy)carbonyl]amino}-4-oxobutanoic acid

• ChemBase ID: 38421
• Molecular Formular: C16H21NO6
• Molecular Mass: 323.34104
• Monoisotopic Mass: 323.1368874
• SMILES: C(=O)(C[C@H](C(=O)O)NC(=O)OC(C)(C)C)OCc1ccccc1
• Canonical SMILES: O=C(C[C@H](C(=O)O)NC(=O)OC(C)(C)C)OCc1ccccc1
• InChI: InChI=1S/C16H21NO6/c1-16(2,3)23-15(21)17-12(14(19)20)9-13(18)22-10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,21)(H,19,20)/t12-/m1/s1
• InChIKey: SOHLZANWVLCPHK-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-4-(benzyloxy)-2-{[(tert-butoxy)carbonyl]amino}-4-oxobutanoic acid
• IUPAC Traditional name: (2R)-4-(benzyloxy)-2-[(tert-butoxycarbonyl)amino]-4-oxobutanoic acid
• Synonyms: Boc-D-Aspartic acid 4-benzyl ester; Boc-D-aspartic acid 4-benzyl ester; N-Alpha-t-Boc-D-aspartic acid beta-benzyl ester; Boc-D-Asp(OBzl)-OH; Boc-D-天冬氨酸-4-苄酯

Database IDs

• CAS Number: 51186-58-4
• MDL Number: MFCD00038255
• Beilstein Number: 2305471
• PubChem SID: 161001728; 24849053
• PubChem CID: 6994663

CALCULATED PROPERTIES

• Acid pKa: 3.757916
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.3990914
• LogD (pH = 7.4): -1.1392635
• Log P: 2.1419413
• Molar Refractivity: 80.7874 cm^3
• Polarizability: 32.006542 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (HPLC); 95+%
• Linear Formula: C6H5CH2O2CCH2CH[NHCO2C(CH3)3]CO2H

DETAILS

Sigma Aldrich - 15067

Packaging
5 g in poly bottle