2-{[(tert-butoxy)carbonyl]amino}-4-[butyl(imino)oxo-$l^{6}-sulfanyl]butanoic acid

• ChemBase ID: 38852
• Molecular Formular: C13H26N2O5S
• Molecular Mass: 322.42094
• Monoisotopic Mass: 322.15624294
• SMILES: C(C(C(=O)O)NC(=O)OC(C)(C)C)CS(=O)(=N)CCCC
• Canonical SMILES: CCCCS(=O)(=N)CCC(C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C13H26N2O5S/c1-5-6-8-21(14,19)9-7-10(11(16)17)15-12(18)20-13(2,3)4/h10,14H,5-9H2,1-4H3,(H,15,18)(H,16,17)
• InChIKey: IIJKAKPMCGGPSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl]amino}-4-[butyl(imino)oxo-$l^{6}-sulfanyl]butanoic acid
• IUPAC Traditional name: 2-[(tert-butoxycarbonyl)amino]-4-[butyl(imino)oxo-$l^{6}-sulfanyl]butanoic acid
• Synonyms: Boc-DL-buthioninesulfoximine

Database IDs

• MDL Number: MFCD02682524
• PubChem SID: 161002159
• PubChem CID: 46737348

CALCULATED PROPERTIES

• Acid pKa: 4.0180116
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.9175108
• LogD (pH = 7.4): -2.4749746
• Log P: 0.21679664
• Molar Refractivity: 78.8804 cm^3
• Polarizability: 32.02485 Å^3
• Polar Surface Area: 116.55 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false