(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl (2S)-2-formamido-5-methylhexanoate

• ChemBase ID: 173939
• Molecular Formular: C30H55NO5
• Molecular Mass: 509.7614
• Monoisotopic Mass: 509.40802387
• SMILES: C1(=O)[C@H]([C@@H](O1)C[C@@H](OC(=O)[C@H](CCC(C)C)NC=O)CCCCCCCCCCC)CCCCCC
• Canonical SMILES: CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](CCC(C)C)NC=O
• InChI: InChI=1S/C30H55NO5/c1-5-7-9-11-12-13-14-15-16-18-25(35-30(34)27(31-23-32)21-20-24(3)4)22-28-26(29(33)36-28)19-17-10-8-6-2/h23-28H,5-22H2,1-4H3,(H,31,32)/t25-,26-,27-,28-/m0/s1
• InChIKey: APOVYTGHOPZUPB-LJWNLINESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl (2S)-2-formamido-5-methylhexanoate
• IUPAC Traditional name: (2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl (2S)-2-formamido-5-methylhexanoate
• Synonyms: N-Formyl-5-methyl-L-norleucine (1S)-1-[[(2S,3S)-3-Hexyl-4-oxo-2-oxetanyl]methyl]dodecyl Ester; 5-Methyl-L-norleucine Orlistat Analogue

Database IDs

• CAS Number: 1356847-30-7
• PubChem SID: 164229849
• PubChem CID: 71750450

CALCULATED PROPERTIES

• Acid pKa: 12.78877
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 8.5511465
• LogD (pH = 7.4): 8.551145
• Log P: 8.5511465
• Molar Refractivity: 144.5453 cm^3
• Polarizability: 57.990406 Å^3
• Polar Surface Area: 81.7 Å^2
• Rotatable Bonds: 24
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - M320550

Orlistat analog.