3-{[(tert-butoxy)carbonyl]amino}-3-(thiophen-3-yl)propanoic acid

• ChemBase ID: 42653
• Molecular Formular: C12H17NO4S
• Molecular Mass: 271.33268
• Monoisotopic Mass: 271.08782903
• SMILES: C(=O)(NC(c1cscc1)CC(=O)O)OC(C)(C)C
• Canonical SMILES: OC(=O)CC(c1cscc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C12H17NO4S/c1-12(2,3)17-11(16)13-9(6-10(14)15)8-4-5-18-7-8/h4-5,7,9H,6H2,1-3H3,(H,13,16)(H,14,15)
• InChIKey: ASXVJQPFJWSOQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(tert-butoxy)carbonyl]amino}-3-(thiophen-3-yl)propanoic acid
• IUPAC Traditional name: 3-[(tert-butoxycarbonyl)amino]-3-(thiophen-3-yl)propanoic acid
• Synonyms: 3-[(tert-butoxycarbonyl)amino]-3-(3-thienyl)propanoic acid; 3-[(tert-Butoxycarbonyl)amino]-3-(3-thienyl)-propanoic acid

Database IDs

• MDL Number: MFCD02090670
• PubChem SID: 162047416
• PubChem CID: 2764536

CALCULATED PROPERTIES

• Acid pKa: 4.7941046
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3630381
• LogD (pH = 7.4): -0.41172978
• Log P: 2.1463168
• Molar Refractivity: 66.9644 cm^3
• Polarizability: 26.226498 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 125 °C; 123-125°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%