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

• ChemBase ID: 185131
• Molecular Formular: C31H48N4O10
• Molecular Mass: 636.73362
• Monoisotopic Mass: 636.33704376
• SMILES: C(=O)(N[C@H](C(=O)NCC(=O)N[C@H](C(=O)OC)CC(C)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)CC(C)C
• InChI: InChI=1S/C31H48N4O10/c1-18(2)15-23(27(39)42-10)34-24(36)17-32-25(37)19(3)33-26(38)22(35-28(40)44-30(4,5)6)16-20-11-13-21(14-12-20)43-29(41)45-31(7,8)9/h11-14,18-19,22-23H,15-17H2,1-10H3,(H,32,37)(H,33,38)(H,34,36)(H,35,40)/t19-,22?,23-/m0/s1
• InChIKey: XPIKJJTYHJXRKY-LRSMGMEUSA-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}-4-methylpentanoate
• IUPAC Traditional name: methyl (2S)-2-{2-[(2S)-2-{2-[(tert-butoxycarbonyl)amino]-3-{4-[(tert-butoxycarbonyl)oxy]phenyl}propanamido}propanamido]acetamido}-4-methylpentanoate

Database IDs

• PubChem SID: 164241041
• PubChem CID: 16396189

CALCULATED PROPERTIES

• Acid pKa: 11.674677
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 3.0719068
• LogD (pH = 7.4): 3.0718868
• Log P: 3.0719073
• Molar Refractivity: 162.3919 cm^3
• Polarizability: 64.24486 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