1,4-dibenzyl (2S)-2-{[(benzyloxy)carbonyl]amino}butanedioate

• ChemBase ID: 156556
• Molecular Formular: C26H25NO6
• Molecular Mass: 447.4798
• Monoisotopic Mass: 447.16818753
• SMILES: c1ccc(cc1)COC(=O)C[C@@H](C(=O)OCc1ccccc1)NC(=O)OCc1ccccc1
• Canonical SMILES: O=C(C[C@@H](C(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C26H25NO6/c28-24(31-17-20-10-4-1-5-11-20)16-23(25(29)32-18-21-12-6-2-7-13-21)27-26(30)33-19-22-14-8-3-9-15-22/h1-15,23H,16-19H2,(H,27,30)/t23-/m0/s1
• InChIKey: ZPVDKMKHRJFPMC-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dibenzyl (2S)-2-{[(benzyloxy)carbonyl]amino}butanedioate
• IUPAC Traditional name: 1,4-dibenzyl (2S)-2-{[(benzyloxy)carbonyl]amino}butanedioate
• Synonyms: Z-L-aspartic acid dibenzyl ester; Z-Asp(OBzl)-OBzl; Z-L-天冬氨酸二苄酯

Database IDs

• CAS Number: 5241-60-1
• MDL Number: MFCD00056753
• Beilstein Number: 2067438
• PubChem SID: 24890231; 162250693
• PubChem CID: 12832740

CALCULATED PROPERTIES

• Acid pKa: 13.224765
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.6828218
• LogD (pH = 7.4): 4.6828213
• Log P: 4.6828218
• Molar Refractivity: 120.9761 cm^3
• Polarizability: 47.672703 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3

Product Information

• Purity: ≥98.0% (TLC)
• Grade: purum
• Empirical Formula (Hill Notation): C26H25NO6