2-{[(tert-butoxy)carbonyl]amino}-2-(thian-4-yl)acetic acid

• ChemBase ID: 812635
• Molecular Formular: C12H21NO4S
• Molecular Mass: 275.36444
• Monoisotopic Mass: 275.11912916
• SMILES: C(C(=O)O)(C1CCSCC1)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NC(C1CCSCC1)C(=O)O
• InChI: InChI=1S/C12H21NO4S/c1-12(2,3)17-11(16)13-9(10(14)15)8-4-6-18-7-5-8/h8-9H,4-7H2,1-3H3,(H,13,16)(H,14,15)
• InChIKey: NAXNJQNTIIMDPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl]amino}-2-(thian-4-yl)acetic acid
• IUPAC Traditional name: [(tert-butoxycarbonyl)amino](thian-4-yl)acetic acid
• Synonyms: [(TERT-BUTOXYCARBONYL)AMINO](TETRAHYDRO-2H-THIOPYRAN-4-YL)ACETIC ACID

CALCULATED PROPERTIES

• Acid pKa: 4.043451
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.40202656
• LogD (pH = 7.4): -1.2637806
• Log P: 1.8698391
• Molar Refractivity: 69.8928 cm^3
• Polarizability: 27.648197 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%