(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl (2S)-2-(2,2-dimethylpropanamido)-4-methylpentanoate

• ChemBase ID: 165585
• Molecular Formular: C33H61NO5
• Molecular Mass: 551.84114
• Monoisotopic Mass: 551.45497406
• SMILES: C1(=O)[C@H]([C@@H](O1)C[C@@H](OC(=O)[C@H](CC(C)C)NC(=O)C(C)(C)C)CCCCCCCCCCC)CCCCCC
• Canonical SMILES: CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@@H](NC(=O)C(C)(C)C)CC(C)C
• InChI: InChI=1S/C33H61NO5/c1-8-10-12-14-15-16-17-18-19-21-26(24-29-27(30(35)39-29)22-20-13-11-9-2)38-31(36)28(23-25(3)4)34-32(37)33(5,6)7/h25-29H,8-24H2,1-7H3,(H,34,37)/t26-,27-,28-,29-/m0/s1
• InChIKey: PLHDTUBQYZYQMS-DZUOILHNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl (2S)-2-(2,2-dimethylpropanamido)-4-methylpentanoate
• IUPAC Traditional name: (2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl (2S)-2-(2,2-dimethylpropanamido)-4-methylpentanoate
• Synonyms: N-Desformyl-N-pivaloyl Orlistat; N-Deformyl-N-pivaloyl Orlistat

Database IDs

• CAS Number: 1356017-35-0
• PubChem SID: 162259718
• PubChem CID: 57369327

CALCULATED PROPERTIES

• Acid pKa: 12.589863
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 9.954812
• LogD (pH = 7.4): 9.95481
• Log P: 9.954813
• Molar Refractivity: 158.1372 cm^3
• Polarizability: 63.515377 Å^3
• Polar Surface Area: 81.7 Å^2
• Rotatable Bonds: 24
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - D229060

Orlistat analogue.