(2S)-2-{[(benzyloxy)carbonyl]amino}-6-{[(tert-butoxy)carbonyl]amino}hexanoic acid

• ChemBase ID: 295775
• Molecular Formular: C19H28N2O6
• Molecular Mass: 380.43542
• Monoisotopic Mass: 380.19473663
• SMILES: CC(C)(C)OC(=O)NCCCC[C@@H](C(=O)O)NC(=O)OCc1ccccc1
• Canonical SMILES: OC(=O)[C@@H](NC(=O)OCc1ccccc1)CCCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C19H28N2O6/c1-19(2,3)27-17(24)20-12-8-7-11-15(16(22)23)21-18(25)26-13-14-9-5-4-6-10-14/h4-6,9-10,15H,7-8,11-13H2,1-3H3,(H,20,24)(H,21,25)(H,22,23)/t15-/m0/s1
• InChIKey: DYSBKEOCHROEGX-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(benzyloxy)carbonyl]amino}-6-{[(tert-butoxy)carbonyl]amino}hexanoic acid
• IUPAC Traditional name: (2S)-2-{[(benzyloxy)carbonyl]amino}-6-[(tert-butoxycarbonyl)amino]hexanoic acid
• Synonyms: N-Benzyloxycarbonyl-N-epsilon-tert-butoxycarbonyl-L-lysine; N-Cbz-N-epsilon-Boc-L-Lysine; N-Benzyloxycarbonyl-N-epsilon-Boc-L-lysine; N-苄氧羰基-N-ε-叔丁醇羰基-L-赖氨酸

Database IDs

• CAS Number: 2389-60-8
• EC Number: 219-223-1
• MDL Number: MFCD00062271
• PubChem SID: 180681306
• PubChem CID: 98765

CALCULATED PROPERTIES

• Acid pKa: 3.637827
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.0852427
• LogD (pH = 7.4): -0.3853662
• Log P: 2.9440963
• Molar Refractivity: 98.3625 cm^3
• Polarizability: 38.651093 Å^3
• Polar Surface Area: 113.96 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64-67°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 99%