(2S)-2-{[(benzyloxy)carbonyl]amino}-4-carbamoylbutanoyl (2S)-2-{[(benzyloxy)carbonyl]amino}-4-carbamoylbutanoate

• ChemBase ID: 108813
• Molecular Formular: C26H30N4O9
• Molecular Mass: 542.5378
• Monoisotopic Mass: 542.20127856
• SMILES: NC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)OC(=O)[C@H](CCC(=O)N)NC(=O)OCc1ccccc1
• Canonical SMILES: O=C([C@@H](NC(=O)OCc1ccccc1)CCC(=O)N)OC(=O)[C@@H](NC(=O)OCc1ccccc1)CCC(=O)N
• InChI: InChI=1S/C26H30N4O9/c27-21(31)13-11-19(29-25(35)37-15-17-7-3-1-4-8-17)23(33)39-24(34)20(12-14-22(28)32)30-26(36)38-16-18-9-5-2-6-10-18/h1-10,19-20H,11-16H2,(H2,27,31)(H2,28,32)(H,29,35)(H,30,36)/t19-,20-/m0/s1
• InChIKey: ICXCLISSMBBFLY-PMACEKPBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(benzyloxy)carbonyl]amino}-4-carbamoylbutanoyl (2S)-2-{[(benzyloxy)carbonyl]amino}-4-carbamoylbutanoate
• IUPAC Traditional name: (2S)-2-{[(benzyloxy)carbonyl]amino}-4-carbamoylbutanoyl (2S)-2-{[(benzyloxy)carbonyl]amino}-4-carbamoylbutanoate
• Synonyms: CARBOBENZOXY-L-GLUTAMINE ANHYDRIDE

Database IDs

• PubChem SID: 162106207
• PubChem CID: 25021375

CALCULATED PROPERTIES

• Acid pKa: 12.709155
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.98178416
• LogD (pH = 7.4): 0.98178256
• Log P: 0.98178446
• Molar Refractivity: 134.3744 cm^3
• Polarizability: 52.92359 Å^3
• Polar Surface Area: 206.21 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05208829

MP Biomedicals Rare Chemical collection