methyl (2R)-2-[(2R)-2-[(2R)-2-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanamido]-3-phenylpropanamido]-3-hydroxypropanoate

• ChemBase ID: 184192
• Molecular Formular: C27H35N3O7
• Molecular Mass: 513.5827
• Monoisotopic Mass: 513.24750048
• SMILES: C(=O)(N[C@@H](C(=O)OC)CO)[C@H](NC(=O)[C@H](NC(=O)OC(C)(C)C)Cc1ccccc1)Cc1ccccc1
• Canonical SMILES: OC[C@H](C(=O)OC)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C27H35N3O7/c1-27(2,3)37-26(35)30-21(16-19-13-9-6-10-14-19)24(33)28-20(15-18-11-7-5-8-12-18)23(32)29-22(17-31)25(34)36-4/h5-14,20-22,31H,15-17H2,1-4H3,(H,28,33)(H,29,32)(H,30,35)/t20-,21-,22-/m1/s1
• InChIKey: ZXUDXDLNWSRHAE-YPAWHYETSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R)-2-[(2R)-2-[(2R)-2-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanamido]-3-phenylpropanamido]-3-hydroxypropanoate
• IUPAC Traditional name: methyl (2R)-2-[(2R)-2-[(2R)-2-[(tert-butoxycarbonyl)amino]-3-phenylpropanamido]-3-phenylpropanamido]-3-hydroxypropanoate

Database IDs

• PubChem SID: 164240102
• PubChem CID: 16395910

CALCULATED PROPERTIES

• Acid pKa: 11.639238
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 2.2519846
• LogD (pH = 7.4): 2.2519627
• Log P: 2.2519848
• Molar Refractivity: 135.5159 cm^3
• Polarizability: 53.297775 Å^3
• Polar Surface Area: 143.06 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Conformers
• Classification: Rare Derivatives of Natural Compounds