2-{[(tert-butoxy)carbonyl]amino}-3-{[(4-methanesulfinylbutyl)carbamothioyl]sulfanyl}propanoic acid

• ChemBase ID: 178016
• Molecular Formular: C14H26N2O5S3
• Molecular Mass: 398.56164
• Monoisotopic Mass: 398.10038494
• SMILES: CS(=O)CCCCNC(=S)SCC(NC(=O)OC(C)(C)C)C(=O)O
• Canonical SMILES: CS(=O)CCCCNC(=S)SCC(C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C14H26N2O5S3/c1-14(2,3)21-12(19)16-10(11(17)18)9-23-13(22)15-7-5-6-8-24(4)20/h10H,5-9H2,1-4H3,(H,15,22)(H,16,19)(H,17,18)
• InChIKey: SMSAWDJFJGJRJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl]amino}-3-{[(4-methanesulfinylbutyl)carbamothioyl]sulfanyl}propanoic acid
• IUPAC Traditional name: 2-[(tert-butoxycarbonyl)amino]-3-{[(4-methanesulfinylbutyl)carbamothioyl]sulfanyl}propanoic acid
• Synonyms: D,L-Sulforaphane Boc-L-cysteine

Database IDs

• PubChem SID: 164233926
• PubChem CID: 45040446

CALCULATED PROPERTIES

• Acid pKa: 4.0061536
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.774594
• LogD (pH = 7.4): -2.6387527
• Log P: 0.73266673
• Molar Refractivity: 102.3673 cm^3
• Polarizability: 40.278915 Å^3
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Pale Yellow Foam-like Solid