methyl (3S)-3-({[(tert-butoxy)carbonyl]amino}methyl)-5-methylhexanoate

• ChemBase ID: 163212
• Molecular Formular: C14H27NO4
• Molecular Mass: 273.36848
• Monoisotopic Mass: 273.19400835
• SMILES: C(C[C@@H](CC(=O)OC)CNC(=O)OC(C)(C)C)(C)C
• Canonical SMILES: COC(=O)C[C@H](CC(C)C)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C14H27NO4/c1-10(2)7-11(8-12(16)18-6)9-15-13(17)19-14(3,4)5/h10-11H,7-9H2,1-6H3,(H,15,17)/t11-/m0/s1
• InChIKey: KSQFUUDWGCXJPV-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (3S)-3-({[(tert-butoxy)carbonyl]amino}methyl)-5-methylhexanoate
• IUPAC Traditional name: methyl (3S)-3-{[(tert-butoxycarbonyl)amino]methyl}-5-methylhexanoate
• Synonyms: (3S)-3-[[[(1,1-Dimethylethoxy)carbonyl]amino]methyl]-5-methyl-hexanoic Acid Methyl Ester; (S)-N-tert-Butoxycarbonyl Pregabalin Methyl Ester

Database IDs

• CAS Number: 1246816-46-5
• PubChem SID: 162257347
• PubChem CID: 71314349

CALCULATED PROPERTIES

• Acid pKa: 15.700765
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5573192
• LogD (pH = 7.4): 2.5573192
• Log P: 2.5573192
• Molar Refractivity: 73.3221 cm^3
• Polarizability: 29.205675 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Off-White Solid

DETAILS

Toronto Research Chemicals - B690385

Protected Pregabalin intermediate.