tert-butyl N-[(2S)-1-(benzylsulfanyl)-1-oxopropan-2-yl]carbamate

• ChemBase ID: 106666
• Molecular Formular: C15H21NO3S
• Molecular Mass: 295.39714
• Monoisotopic Mass: 295.12421454
• SMILES: C[C@H](NC(=O)OC(C)(C)C)C(=O)SCc1ccccc1
• Canonical SMILES: C[C@@H](C(=O)SCc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C15H21NO3S/c1-11(16-14(18)19-15(2,3)4)13(17)20-10-12-8-6-5-7-9-12/h5-9,11H,10H2,1-4H3,(H,16,18)/t11-/m0/s1
• InChIKey: UDOQCOOYMSAKSV-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(2S)-1-(benzylsulfanyl)-1-oxopropan-2-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[(2S)-1-(benzylsulfanyl)-1-oxopropan-2-yl]carbamate
• Synonyms: Boc-Ala-Thiobenzyl Ester; Boc-A-Thiobenzyl Ester; Boc-Ala-Thiobenzyl Ester

Database IDs

• PubChem SID: 162105730
• PubChem CID: 25108812

CALCULATED PROPERTIES

• Acid pKa: 13.6520605
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.434605
• LogD (pH = 7.4): 3.4346046
• Log P: 3.434605
• Molar Refractivity: 81.0969 cm^3
• Polarizability: 31.98098 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true