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

• ChemBase ID: 186221
• Molecular Formular: C28H42N4O10
• Molecular Mass: 594.65388
• Monoisotopic Mass: 594.29009356
• SMILES: C(=O)(N[C@H](C(=O)NCC(=O)N[C@H](C(=O)OC)C)C)C(NC(=O)OC(C)(C)C)Cc1ccc(OC(=O)OC(C)(C)C)cc1
• Canonical SMILES: COC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)C(Cc1ccc(cc1)OC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C)C
• InChI: InChI=1S/C28H42N4O10/c1-16(22(34)29-15-21(33)30-17(2)24(36)39-9)31-23(35)20(32-25(37)41-27(3,4)5)14-18-10-12-19(13-11-18)40-26(38)42-28(6,7)8/h10-13,16-17,20H,14-15H2,1-9H3,(H,29,34)(H,30,33)(H,31,35)(H,32,37)/t16-,17-,20?/m0/s1
• InChIKey: PVXVBVRGZUTEDV-NBJLRHFZSA-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}propanoate
• IUPAC Traditional name: methyl (2S)-2-{2-[(2S)-2-{2-[(tert-butoxycarbonyl)amino]-3-{4-[(tert-butoxycarbonyl)oxy]phenyl}propanamido}propanamido]acetamido}propanoate

Database IDs

• PubChem SID: 164242131
• PubChem CID: 16396515

CALCULATED PROPERTIES

• Acid pKa: 11.629996
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 1.8177967
• LogD (pH = 7.4): 1.8177744
• Log P: 1.8177971
• Molar Refractivity: 148.7183 cm^3
• Polarizability: 58.76095 Å^3
• Polar Surface Area: 187.46 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds