tert-butyl N-[(2S)-1-hydroxy-3-{[(4-methylphenyl)methyl]sulfanyl}propan-2-yl]carbamate

• ChemBase ID: 287097
• Molecular Formular: C16H25NO3S
• Molecular Mass: 311.4396
• Monoisotopic Mass: 311.15551467
• SMILES: O=C(OC(C)(C)C)N[C@@H](CO)CSCc1ccc(C)cc1
• Canonical SMILES: OC[C@H](NC(=O)OC(C)(C)C)CSCc1ccc(cc1)C
• InChI: InChI=1S/C16H25NO3S/c1-12-5-7-13(8-6-12)10-21-11-14(9-18)17-15(19)20-16(2,3)4/h5-8,14,18H,9-11H2,1-4H3,(H,17,19)/t14-/m0/s1
• InChIKey: OZZBJMHSOZAQBJ-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(2S)-1-hydroxy-3-{[(4-methylphenyl)methyl]sulfanyl}propan-2-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[(2S)-1-hydroxy-3-{[(4-methylphenyl)methyl]sulfanyl}propan-2-yl]carbamate
• Synonyms: Boc-Cysteinol(pMeBzl)

Database IDs

• CAS Number: 129397-85-9
• MDL Number: MFCD00235919
• PubChem SID: 180672628
• PubChem CID: 51340399

CALCULATED PROPERTIES

• Acid pKa: 14.303194
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.1627893
• LogD (pH = 7.4): 3.162789
• Log P: 3.1627893
• Molar Refractivity: 87.5832 cm^3
• Polarizability: 34.247746 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%