(2Z)-2-(2-{[(tert-butoxy)carbonyl]amino}-1,3-thiazol-4-yl)pent-2-enoic acid

• ChemBase ID: 290330
• Molecular Formular: C13H18N2O4S
• Molecular Mass: 298.35802
• Monoisotopic Mass: 298.09872807
• SMILES: CC/C=C(/c1csc(NC(=O)OC(C)(C)C)n1)\C(=O)O
• Canonical SMILES: CC/C=C(/c1csc(n1)NC(=O)OC(C)(C)C)\C(=O)O
• InChI: InChI=1S/C13H18N2O4S/c1-5-6-8(10(16)17)9-7-20-11(14-9)15-12(18)19-13(2,3)4/h6-7H,5H2,1-4H3,(H,16,17)(H,14,15,18)/b8-6-
• InChIKey: XIXNSLABECPEMI-VURMDHGXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-(2-{[(tert-butoxy)carbonyl]amino}-1,3-thiazol-4-yl)pent-2-enoic acid
• IUPAC Traditional name: (2Z)-2-{2-[(tert-butoxycarbonyl)amino]-1,3-thiazol-4-yl}pent-2-enoic acid
• Synonyms: (Z)-2-(2-((tert-Butoxycarbonyl)amino)thiazol-4-yl)pent-2-enoic acid

Database IDs

• CAS Number: 86978-24-7
• PubChem SID: 180675861
• PubChem CID: 10334852

CALCULATED PROPERTIES

• Acid pKa: 3.1208947
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3177088
• LogD (pH = 7.4): 0.21322289
• Log P: 3.672093
• Molar Refractivity: 76.6199 cm^3
• Polarizability: 28.873507 Å^3
• Polar Surface Area: 88.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%