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

• ChemBase ID: 38847
• Molecular Formular: C11H21NO4S
• Molecular Mass: 263.35374
• Monoisotopic Mass: 263.11912916
• SMILES: C(CCSC)(C)(C(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: CSCCC(C(=O)O)(NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C11H21NO4S/c1-10(2,3)16-9(15)12-11(4,8(13)14)6-7-17-5/h6-7H2,1-5H3,(H,12,15)(H,13,14)
• InChIKey: BAEQTHFWJCXUCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl]amino}-2-methyl-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: 2-[(tert-butoxycarbonyl)amino]-2-methyl-4-(methylsulfanyl)butanoic acid
• Synonyms: Boc-alpha-methyl-DL-methionine

Database IDs

• MDL Number: MFCD02682556
• PubChem SID: 161002154
• PubChem CID: 20342913

CALCULATED PROPERTIES

• Acid pKa: 4.07893
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.56371456
• LogD (pH = 7.4): -1.1144841
• Log P: 1.9975803
• Molar Refractivity: 67.1723 cm^3
• Polarizability: 26.530897 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false