tert-butyl 2-{2-[(acetylsulfanyl)methyl]propanamido}acetate

• ChemBase ID: 159497
• Molecular Formular: C12H21NO4S
• Molecular Mass: 275.36444
• Monoisotopic Mass: 275.11912916
• SMILES: S(CC(C(=O)NCC(=O)OC(C)(C)C)C)C(=O)C
• Canonical SMILES: O=C(OC(C)(C)C)CNC(=O)C(CSC(=O)C)C
• InChI: InChI=1S/C12H21NO4S/c1-8(7-18-9(2)14)11(16)13-6-10(15)17-12(3,4)5/h8H,6-7H2,1-5H3,(H,13,16)
• InChIKey: OYYYGUPYKZEDQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-{2-[(acetylsulfanyl)methyl]propanamido}acetate
• IUPAC Traditional name: tert-butyl 2-{2-[(acetylsulfanyl)methyl]propanamido}acetate
• Synonyms: N-[3-(Acetylthio)-2-methyl-1-oxopropyl]glycine 1,1-Dimethylethyl Ester; N-(3-Acetylthio-2-methylpropanoyl)glycine tert-Butyl Ester

Database IDs

• CAS Number: 1076198-75-8
• PubChem SID: 162253632
• PubChem CID: 46780071

CALCULATED PROPERTIES

• Acid pKa: 12.6274
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9259526
• LogD (pH = 7.4): 0.9259504
• Log P: 0.9259527
• Molar Refractivity: 70.4944 cm^3
• Polarizability: 28.034578 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Colorless Oil