(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl (2S)-2-formamido-4-(methylsulfanyl)butanoate

• ChemBase ID: 175927
• Molecular Formular: C28H51NO5S
• Molecular Mass: 513.77324
• Monoisotopic Mass: 513.34879474
• SMILES: C1(=O)[C@H]([C@@H](O1)C[C@@H](OC(=O)[C@H](CCSC)NC=O)CCCCCCCCCCC)CCCCCC
• Canonical SMILES: CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@@H](NC=O)CCSC
• InChI: InChI=1S/C28H51NO5S/c1-4-6-8-10-11-12-13-14-15-17-23(33-28(32)25(29-22-30)19-20-35-3)21-26-24(27(31)34-26)18-16-9-7-5-2/h22-26H,4-21H2,1-3H3,(H,29,30)/t23-,24-,25-,26-/m0/s1
• InChIKey: TYJLRPRIZKCSFS-CQJMVLFOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl (2S)-2-formamido-4-(methylsulfanyl)butanoate
• IUPAC Traditional name: (2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl (2S)-2-formamido-4-(methylsulfanyl)butanoate
• Synonyms: Orlistat L-Methionine

Database IDs

• CAS Number: 1356354-38-5
• PubChem SID: 164231837
• PubChem CID: 71751339

CALCULATED PROPERTIES

• Acid pKa: 12.655762
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 7.5038958
• LogD (pH = 7.4): 7.503894
• Log P: 7.5038958
• Molar Refractivity: 143.3594 cm^3
• Polarizability: 57.370846 Å^3
• Polar Surface Area: 81.7 Å^2
• Rotatable Bonds: 24
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - O686515

Orlistat (O686500) impurity.