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

• ChemBase ID: 813192
• Molecular Formular: C11H15NO4S
• Molecular Mass: 257.3061
• Monoisotopic Mass: 257.07217897
• SMILES: C(C(=O)O)(c1cscc1)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NC(c1cscc1)C(=O)O
• InChI: InChI=1S/C11H15NO4S/c1-11(2,3)16-10(15)12-8(9(13)14)7-4-5-17-6-7/h4-6,8H,1-3H3,(H,12,15)(H,13,14)
• InChIKey: VJYLMXXKPBZDHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 40512-57-0

CALCULATED PROPERTIES

• Acid pKa: 4.182342
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7260821
• LogD (pH = 7.4): -0.9839003
• Log P: 2.0614932
• Molar Refractivity: 62.3401 cm^3
• Polarizability: 24.402925 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%