3-{[(tert-butoxy)carbonyl]amino}-3-(thiophen-2-yl)propanoic acid

• ChemBase ID: 42148
• Molecular Formular: C12H17NO4S
• Molecular Mass: 271.33268
• Monoisotopic Mass: 271.08782903
• SMILES: C(=O)(NC(CC(=O)O)c1sccc1)OC(C)(C)C
• Canonical SMILES: OC(=O)CC(c1cccs1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C12H17NO4S/c1-12(2,3)17-11(16)13-8(7-10(14)15)9-5-4-6-18-9/h4-6,8H,7H2,1-3H3,(H,13,16)(H,14,15)
• InChIKey: NKASXWOGBMOZJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(tert-butoxy)carbonyl]amino}-3-(thiophen-2-yl)propanoic acid
• IUPAC Traditional name: 3-[(tert-butoxycarbonyl)amino]-3-(thiophen-2-yl)propanoic acid
• Synonyms: 3-[(tert-Butoxycarbonyl)amino]-3-(2-thienyl)propanoic acid

Database IDs

• CAS Number: 53030-49-2; 284492-23-5
• MDL Number: MFCD02090671
• PubChem SID: 162046911
• PubChem CID: 2764289

CALCULATED PROPERTIES

• Acid pKa: 4.7693725
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4747554
• LogD (pH = 7.4): -0.30126035
• Log P: 2.2787561
• Molar Refractivity: 66.7485 cm^3
• Polarizability: 26.229313 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 102 °C; 99-102°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%