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

• ChemBase ID: 83899
• Molecular Formular: C12H21NO4S
• Molecular Mass: 275.36444
• Monoisotopic Mass: 275.11912916
• SMILES: S1CCC(CC(=O)O)(NC(=O)OC(C)(C)C)CC1
• Canonical SMILES: O=C(NC1(CCSCC1)CC(=O)O)OC(C)(C)C
• InChI: InChI=1S/C12H21NO4S/c1-11(2,3)17-10(16)13-12(8-9(14)15)4-6-18-7-5-12/h4-8H2,1-3H3,(H,13,16)(H,14,15)
• InChIKey: OYPLUWVUSWPNPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[(tert-butoxy)carbonyl]amino}thian-4-yl)acetic acid
• IUPAC Traditional name: {4-[(tert-butoxycarbonyl)amino]thian-4-yl}acetic acid
• Synonyms: [4-Amino(tetrahydro-2H-thiopyran-4-yl)]acetic acid, N-BOC protected

Database IDs

• MDL Number: MFCD09264197
• PubChem SID: 162071015
• PubChem CID: 17040198

CALCULATED PROPERTIES

• Acid pKa: 4.497634
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.31580773
• LogD (pH = 7.4): -1.4528301
• Log P: 1.3580635
• Molar Refractivity: 69.9185 cm^3
• Polarizability: 27.648233 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant