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

• ChemBase ID: 812497
• Molecular Formular: C12H17NO4S
• Molecular Mass: 271.33268
• Monoisotopic Mass: 271.08782903
• SMILES: C(=O)(C[C@@H](c1sccc1)NC(=O)OC(C)(C)C)O
• Canonical SMILES: OC(=O)C[C@@H](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)/t8-/m0/s1
• InChIKey: NKASXWOGBMOZJB-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-{[(tert-butoxy)carbonyl]amino}-3-(thiophen-2-yl)propanoic acid
• IUPAC Traditional name: (3S)-3-[(tert-butoxycarbonyl)amino]-3-(thiophen-2-yl)propanoic acid
• Synonyms: BOC-(S)-3-AMINO-3-(2-THIENYL)-PROPIONIC ACID

Database IDs

• CAS Number: 500770-66-1

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

Product Information

• Purity: 98%