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

• ChemBase ID: 158057
• Molecular Formular: C16H21NO6
• Molecular Mass: 323.34104
• Monoisotopic Mass: 323.1368874
• SMILES: CC(C)(C)OC(=O)C[C@@H](C(=O)O)NC(=O)OCc1ccccc1
• Canonical SMILES: O=C(N[C@H](C(=O)O)CC(=O)OC(C)(C)C)OCc1ccccc1
• InChI: InChI=1S/C16H21NO6/c1-16(2,3)23-13(18)9-12(14(19)20)17-15(21)22-10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,21)(H,19,20)/t12-/m0/s1
• InChIKey: HLSLRFBLVZUVIE-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(benzyloxy)carbonyl]amino}-4-(tert-butoxy)-4-oxobutanoic acid
• IUPAC Traditional name: (2S)-2-{[(benzyloxy)carbonyl]amino}-4-(tert-butoxy)-4-oxobutanoic acid
• Synonyms: Z-Asp(OtBu)-OH; Z-Asp(OtBu)-OH; N-Benzyloxycarbonyl-L-aspartic acid 4-tert-butyl ester; N-Cbz-L-aspartic acid 4-tert-butyl ester; Z-L-Aspartic acid 4-tert-butyl ester; Z-Asp(OtBu)-OH; N-苄氧羰基-L-天门冬氨酸-4-叔丁酯; CBZ-L-天门冬氨酸 4-叔丁酯

Database IDs

• CAS Number: 5545-52-8
• EC Number: 226-912-0
• MDL Number: MFCD00042857
• Beilstein Number: 2569846
• PubChem SID: 162252193; 24845267
• PubChem CID: 111082

CALCULATED PROPERTIES

• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 3.7578614
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.3990387
• LogD (pH = 7.4): -1.1392872
• Log P: 2.1419413
• Molar Refractivity: 80.7874 cm^3
• Polarizability: 32.00654 Å^3

PROPERTIES

Safety Information

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

Product Information

• Purity: ≥98.0% (TLC); 95+%; 98%
• Linear Formula: (CH3)3CO2CCH2CH(NHCO2CH2C6H5)CO2H