tert-butyl (2S)-4-methyl-2-[(2R)-2-[(2R)-2-(2-phenoxyacetamido)-3-phenylpropanamido]propanamido]pentanoate

• ChemBase ID: 184471
• Molecular Formular: C30H41N3O6
• Molecular Mass: 539.66304
• Monoisotopic Mass: 539.29953605
• SMILES: C(=O)(N[C@@H](C(=O)N[C@H](C(=O)OC(C)(C)C)CC(C)C)C)[C@H](NC(=O)COc1ccccc1)Cc1ccccc1
• Canonical SMILES: CC(C[C@@H](C(=O)OC(C)(C)C)NC(=O)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)COc1ccccc1)C)C
• InChI: InChI=1S/C30H41N3O6/c1-20(2)17-25(29(37)39-30(4,5)6)33-27(35)21(3)31-28(36)24(18-22-13-9-7-10-14-22)32-26(34)19-38-23-15-11-8-12-16-23/h7-16,20-21,24-25H,17-19H2,1-6H3,(H,31,36)(H,32,34)(H,33,35)/t21-,24-,25+/m1/s1
• InChIKey: RTQRKQRIFDCLKZ-SDUSCBPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2S)-4-methyl-2-[(2R)-2-[(2R)-2-(2-phenoxyacetamido)-3-phenylpropanamido]propanamido]pentanoate
• IUPAC Traditional name: tert-butyl (2S)-4-methyl-2-[(2R)-2-[(2R)-2-(2-phenoxyacetamido)-3-phenylpropanamido]propanamido]pentanoate

Database IDs

• PubChem SID: 164240381
• PubChem CID: 45490432

CALCULATED PROPERTIES

• Acid pKa: 11.7594185
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.7942908
• LogD (pH = 7.4): 3.7942743
• Log P: 3.794291
• Molar Refractivity: 147.3653 cm^3
• Polarizability: 58.151516 Å^3
• Polar Surface Area: 122.83 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds