(2S)-1-[(2S,3S)-3-octyl-4-oxooxetan-2-yl]tridecan-2-yl (2S)-2-formamido-4-methylpentanoate

• ChemBase ID: 175808
• Molecular Formular: C31H57NO5
• Molecular Mass: 523.78798
• Monoisotopic Mass: 523.42367393
• SMILES: C1(=O)[C@H]([C@@H](O1)C[C@@H](OC(=O)[C@H](CC(C)C)NC=O)CCCCCCCCCCC)CCCCCCCC
• Canonical SMILES: CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCCCC)OC(=O)[C@H](CC(C)C)NC=O
• InChI: InChI=1S/C31H57NO5/c1-5-7-9-11-13-14-15-16-18-20-26(36-31(35)28(32-24-33)22-25(3)4)23-29-27(30(34)37-29)21-19-17-12-10-8-6-2/h24-29H,5-23H2,1-4H3,(H,32,33)/t26-,27-,28-,29-/m0/s1
• InChIKey: QYVBRBCSILZWFP-DZUOILHNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[(2S,3S)-3-octyl-4-oxooxetan-2-yl]tridecan-2-yl (2S)-2-formamido-4-methylpentanoate
• IUPAC Traditional name: (2S)-1-[(2S,3S)-3-octyl-4-oxooxetan-2-yl]tridecan-2-yl (2S)-2-formamido-4-methylpentanoate
• Synonyms: N-Formyl-L-leucine (1S)-1-[[(2S,3S)-3-Octyl-4-oxo-2-oxetanyl]methyl]dodecyl Ester; Octyl Orlistat

Database IDs

• CAS Number: 1243011-56-4
• PubChem SID: 164231718
• PubChem CID: 71751295

CALCULATED PROPERTIES

• Acid pKa: 12.743767
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 8.995715
• LogD (pH = 7.4): 8.995713
• Log P: 8.995715
• Molar Refractivity: 149.1463 cm^3
• Polarizability: 59.831764 Å^3
• Polar Surface Area: 81.7 Å^2
• Rotatable Bonds: 25
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - O241500

Octyl analogue of Orlistat (O686500).