(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(methanesulfonylsulfanyl)propanoic acid

• ChemBase ID: 162560
• Molecular Formular: C9H17NO6S2
• Molecular Mass: 299.36438
• Monoisotopic Mass: 299.04972927
• SMILES: S(=O)(=O)(SC[C@@H](NC(=O)OC(C)(C)C)C(=O)O)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@@H](C(=O)O)CSS(=O)(=O)C
• InChI: InChI=1S/C9H17NO6S2/c1-9(2,3)16-8(13)10-6(7(11)12)5-17-18(4,14)15/h6H,5H2,1-4H3,(H,10,13)(H,11,12)/t6-/m1/s1
• InChIKey: LTHCCMQDIJSFSH-ZCFIWIBFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(methanesulfonylsulfanyl)propanoic acid
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]-3-(methanesulfonylsulfanyl)propanoic acid
• Synonyms: N-[(1,1-dimethylethoxy)carbonyl]-S-(methylsulfonyl)-L-cysteine; N-Boc-Cys-MTS; N-Boc-Cys-Cysteinemethanethiosulfonate; N-Boc-L-cysteine Methanethiosulfonate

Database IDs

• CAS Number: 1043867-42-0
• PubChem SID: 162256695
• PubChem CID: 40640467

CALCULATED PROPERTIES

• Acid pKa: 3.249795
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.1615055
• LogD (pH = 7.4): -3.3673778
• Log P: 0.06888294
• Molar Refractivity: 66.2758 cm^3
• Polarizability: 27.264608 Å^3
• Polar Surface Area: 109.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; DMF; DMSO; Methanol
• Apperance: White Solid
• Melting Point: 125-127°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - B646250

A MTS amino acid derivative.