2-{[(tert-butoxy)carbonyl]amino}-4-(ethylsulfanyl)butanoic acid

• ChemBase ID: 38848
• Molecular Formular: C11H21NO4S
• Molecular Mass: 263.35374
• Monoisotopic Mass: 263.11912916
• SMILES: C(CCSCC)(C(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: CCSCCC(C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C11H21NO4S/c1-5-17-7-6-8(9(13)14)12-10(15)16-11(2,3)4/h8H,5-7H2,1-4H3,(H,12,15)(H,13,14)
• InChIKey: JZBKYJZIWJSOPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl]amino}-4-(ethylsulfanyl)butanoic acid
• IUPAC Traditional name: 2-[(tert-butoxycarbonyl)amino]-4-(ethylsulfanyl)butanoic acid
• Synonyms: Boc-Cys(2-hydroxyethyl)-OH; Boc-DL-ethionine

Database IDs

• MDL Number: MFCD09750515; MFCD08063984
• PubChem SID: 161002155
• PubChem CID: 21779003

CALCULATED PROPERTIES

• Acid pKa: 4.122161
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.42523396
• LogD (pH = 7.4): -1.2670331
• Log P: 1.8178444
• Molar Refractivity: 67.2568 cm^3
• Polarizability: 26.531841 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false