methyl (2S)-2-{2-[(2S)-2-(2-{[(tert-butoxy)carbonyl]amino}-3-(4-{[(tert-butoxy)carbonyl]oxy}phenyl)propanamido)propanamido]acetamido}-3-phenylpropanoate

• ChemBase ID: 182938
• Molecular Formular: C34H46N4O10
• Molecular Mass: 670.74984
• Monoisotopic Mass: 670.32139369
• SMILES: C(=O)(N[C@H](C(=O)NCC(=O)N[C@H](C(=O)OC)Cc1ccccc1)C)C(NC(=O)OC(C)(C)C)Cc1ccc(OC(=O)OC(C)(C)C)cc1
• Canonical SMILES: COC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](NC(=O)C(Cc1ccc(cc1)OC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C34H46N4O10/c1-21(28(40)35-20-27(39)37-26(30(42)45-8)19-22-12-10-9-11-13-22)36-29(41)25(38-31(43)47-33(2,3)4)18-23-14-16-24(17-15-23)46-32(44)48-34(5,6)7/h9-17,21,25-26H,18-20H2,1-8H3,(H,35,40)(H,36,41)(H,37,39)(H,38,43)/t21-,25?,26-/m0/s1
• InChIKey: UPNIGDZLQHZHSN-BYGDIKGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-{2-[(2S)-2-(2-{[(tert-butoxy)carbonyl]amino}-3-(4-{[(tert-butoxy)carbonyl]oxy}phenyl)propanamido)propanamido]acetamido}-3-phenylpropanoate
• IUPAC Traditional name: methyl (2S)-2-{2-[(2S)-2-{2-[(tert-butoxycarbonyl)amino]-3-{4-[(tert-butoxycarbonyl)oxy]phenyl}propanamido}propanamido]acetamido}-3-phenylpropanoate

Database IDs

• PubChem SID: 164238848
• PubChem CID: 16395569

CALCULATED PROPERTIES

• Acid pKa: 11.64845
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 3.474123
• LogD (pH = 7.4): 3.4741018
• Log P: 3.4741235
• Molar Refractivity: 173.3373 cm^3
• Polarizability: 68.27545 Å^3
• Polar Surface Area: 187.46 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds