(2S)-2,5-di{[(benzyloxy)carbonyl]amino}pentanoic acid

• ChemBase ID: 288381
• Molecular Formular: C21H24N2O6
• Molecular Mass: 400.42506
• Monoisotopic Mass: 400.1634365
• SMILES: O=C(O)[C@@H](NC(=O)OCc1ccccc1)CCCNC(=O)OCc1ccccc1
• Canonical SMILES: O=C(OCc1ccccc1)NCCC[C@@H](C(=O)O)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C21H24N2O6/c24-19(25)18(23-21(27)29-15-17-10-5-2-6-11-17)12-7-13-22-20(26)28-14-16-8-3-1-4-9-16/h1-6,8-11,18H,7,12-15H2,(H,22,26)(H,23,27)(H,24,25)/t18-/m0/s1
• InChIKey: VBENHRFIEOLOJJ-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2,5-di{[(benzyloxy)carbonyl]amino}pentanoic acid
• IUPAC Traditional name: (2S)-2,5-di{[(benzyloxy)carbonyl]amino}pentanoic acid
• Synonyms: (S)-2,5-Bis(((benzyloxy)carbonyl)amino)pentanoic acid

Database IDs

• CAS Number: 2274-58-0
• MDL Number: MFCD00037821
• PubChem SID: 180673912
• PubChem CID: 7073470

CALCULATED PROPERTIES

• Acid pKa: 3.650142
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.3230774
• LogD (pH = 7.4): -0.15483657
• Log P: 3.170041
• Molar Refractivity: 104.5685 cm^3
• Polarizability: 40.85075 Å^3
• Polar Surface Area: 113.96 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%