1,4-dimethyl (2S)-2-{2-[(2S)-2-[(2R)-2-{[(tert-butoxy)carbonyl]amino}-3-(4-{[(tert-butoxy)carbonyl]oxy}phenyl)propanamido]propanamido]acetamido}butanedioate

• ChemBase ID: 182449
• Molecular Formular: C30H44N4O12
• Molecular Mass: 652.68996
• Monoisotopic Mass: 652.29557287
• SMILES: C(=O)(N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)OC)C(=O)OC)C)[C@H](NC(=O)OC(C)(C)C)Cc1ccc(OC(=O)OC(C)(C)C)cc1
• Canonical SMILES: COC(=O)C[C@@H](C(=O)OC)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](Cc1ccc(cc1)OC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C30H44N4O12/c1-17(24(37)31-16-22(35)33-21(26(39)43-9)15-23(36)42-8)32-25(38)20(34-27(40)45-29(2,3)4)14-18-10-12-19(13-11-18)44-28(41)46-30(5,6)7/h10-13,17,20-21H,14-16H2,1-9H3,(H,31,37)(H,32,38)(H,33,35)(H,34,40)/t17-,20+,21-/m0/s1
• InChIKey: WIJSRLHTMGNBMT-WMQCIHAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dimethyl (2S)-2-{2-[(2S)-2-[(2R)-2-{[(tert-butoxy)carbonyl]amino}-3-(4-{[(tert-butoxy)carbonyl]oxy}phenyl)propanamido]propanamido]acetamido}butanedioate
• IUPAC Traditional name: 1,4-dimethyl (2S)-2-{2-[(2S)-2-[(2R)-2-[(tert-butoxycarbonyl)amino]-3-{4-[(tert-butoxycarbonyl)oxy]phenyl}propanamido]propanamido]acetamido}butanedioate

Database IDs

• PubChem SID: 164238359
• PubChem CID: 16395450

CALCULATED PROPERTIES

• Acid pKa: 11.471651
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): 1.3218788
• LogD (pH = 7.4): 1.3218465
• Log P: 1.3218791
• Molar Refractivity: 159.5228 cm^3
• Polarizability: 63.29062 Å^3
• Polar Surface Area: 213.76 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds