tert-butyl N-(2-{[(tert-butoxy)carbonyl]amino}-1-(2-methyl-1,3-thiazol-4-yl)ethyl)carbamate

• ChemBase ID: 248255
• Molecular Formular: C16H27N3O4S
• Molecular Mass: 357.46828
• Monoisotopic Mass: 357.17222736
• SMILES: c1(nc(sc1)C)C(NC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C
• Canonical SMILES: Cc1scc(n1)C(NC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C16H27N3O4S/c1-10-18-12(9-24-10)11(19-14(21)23-16(5,6)7)8-17-13(20)22-15(2,3)4/h9,11H,8H2,1-7H3,(H,17,20)(H,19,21)
• InChIKey: HBVKRUCASZMYMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(2-{[(tert-butoxy)carbonyl]amino}-1-(2-methyl-1,3-thiazol-4-yl)ethyl)carbamate
• IUPAC Traditional name: tert-butyl N-{2-[(tert-butoxycarbonyl)amino]-1-(2-methyl-1,3-thiazol-4-yl)ethyl}carbamate
• Synonyms: tert-butyl N-(2-{[(tert-butoxy)carbonyl]amino}-1-(2-methyl-1,3-thiazol-4-yl)ethyl)carbamate

Database IDs

• PubChem SID: 164304165
• PubChem CID: 71758425

CALCULATED PROPERTIES

• Acid pKa: 13.420991
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3607192
• LogD (pH = 7.4): 2.3615005
• Log P: 2.361511
• Molar Refractivity: 91.0994 cm^3
• Polarizability: 35.854023 Å^3
• Polar Surface Area: 89.55 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.734

Product Information

• Purity: 95%