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

• ChemBase ID: 181019
• Molecular Formular: C30H46N4O10
• Molecular Mass: 622.70704
• Monoisotopic Mass: 622.32139369
• SMILES: C(=O)(N[C@H](C(=O)NCC(=O)N[C@H](C(=O)OC)C(C)C)C)C(NC(=O)OC(C)(C)C)Cc1ccc(OC(=O)OC(C)(C)C)cc1
• Canonical SMILES: COC(=O)[C@H](C(C)C)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/C30H46N4O10/c1-17(2)23(26(38)41-10)34-22(35)16-31-24(36)18(3)32-25(37)21(33-27(39)43-29(4,5)6)15-19-11-13-20(14-12-19)42-28(40)44-30(7,8)9/h11-14,17-18,21,23H,15-16H2,1-10H3,(H,31,36)(H,32,37)(H,33,39)(H,34,35)/t18-,21?,23-/m0/s1
• InChIKey: FRTQTNIVGUIILF-IAZWUMQMSA-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-methylbutanoate
• IUPAC Traditional name: methyl (2S)-2-{2-[(2S)-2-{2-[(tert-butoxycarbonyl)amino]-3-{4-[(tert-butoxycarbonyl)oxy]phenyl}propanamido}propanamido]acetamido}-3-methylbutanoate

Database IDs

• PubChem SID: 164236929
• PubChem CID: 16395104

CALCULATED PROPERTIES

• Acid pKa: 11.695627
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 2.705292
• LogD (pH = 7.4): 2.7052727
• Log P: 2.7052922
• Molar Refractivity: 157.7139 cm^3
• Polarizability: 62.415974 Å^3
• Polar Surface Area: 187.46 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds