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

• ChemBase ID: 38572
• Molecular Formular: C11H15NO4S
• Molecular Mass: 257.3061
• Monoisotopic Mass: 257.07217897
• SMILES: c1ccsc1C(C(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NC(c1cccs1)C(=O)O
• InChI: InChI=1S/C11H15NO4S/c1-11(2,3)16-10(15)12-8(9(13)14)7-5-4-6-17-7/h4-6,8H,1-3H3,(H,12,15)(H,13,14)
• InChIKey: CFAJOXPICRIMCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl]amino}-2-(thiophen-2-yl)acetic acid
• IUPAC Traditional name: [(tert-butoxycarbonyl)amino](thiophen-2-yl)acetic acid
• Synonyms: Boc-DL-(2-thienyl)glycine

Database IDs

• CAS Number: 28044-76-0
• MDL Number: MFCD06797203
• PubChem SID: 161001879
• PubChem CID: 15591778

CALCULATED PROPERTIES

• Acid pKa: 4.1382318
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8166242
• LogD (pH = 7.4): -0.8805857
• Log P: 2.1939325
• Molar Refractivity: 62.1242 cm^3
• Polarizability: 24.406477 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false