(3S)-4-(benzyloxy)-3-{[(tert-butoxy)carbonyl]amino}-4-oxobutanoic acid

• ChemBase ID: 103063
• Molecular Formular: C16H21NO6
• Molecular Mass: 323.34104
• Monoisotopic Mass: 323.1368874
• SMILES: CC(C)(C)OC(=O)N[C@@H](CC(=O)O)C(=O)OCc1ccccc1
• Canonical SMILES: OC(=O)C[C@@H](C(=O)OCc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C16H21NO6/c1-16(2,3)23-15(21)17-12(9-13(18)19)14(20)22-10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,21)(H,18,19)/t12-/m0/s1
• InChIKey: LDRWTKQWSXGSTM-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-4-(benzyloxy)-3-{[(tert-butoxy)carbonyl]amino}-4-oxobutanoic acid
• IUPAC Traditional name: (3S)-4-(benzyloxy)-3-[(tert-butoxycarbonyl)amino]-4-oxobutanoic acid
• Synonyms: Boc-Asp-OBzl; Boc-Asp-OBzl; Boc-L-aspartic acid 1-benzyl ester; N-α-t-BOC-L-ASPARTIC ACID-α-BENZYL ESTER; N-tert-Butoxycarbonyl-L-aspartic acid 1-benzyl ester; N-Boc-L-aspartic acid 1-benzyl ester; Boc-L-天冬氨酸-1-苄酯; N-Boc-L-天冬氨酸-1-苄酯

Database IDs

• CAS Number: 30925-18-9
• MDL Number: MFCD00065563
• Beilstein Number: 2481680
• PubChem SID: 162090183; 24849052
• PubChem CID: 7017887

CALCULATED PROPERTIES

• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 4.212156
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8347537
• LogD (pH = 7.4): -0.8832076
• Log P: 2.1419413
• Molar Refractivity: 80.7874 cm^3
• Polarizability: 32.006542 Å^3
• Polar Surface Area: 101.93 Å^2

PROPERTIES

Physical Property

• Melting Point: 95-97°C

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: ≥98.0% (TLC); 99%
• Linear Formula: HO2CCH2CH[NHCO2C(CH3)3]CO2H

DETAILS

MP Biomedicals - 02150484

Crystalline

Sigma Aldrich - 15066

Packaging
5, 25 g in glass bottle