(2S)-2-amino-3-(methyldisulfanyl)propanoic acid

• ChemBase ID: 2102
• Molecular Formular: C4H9NO2S2
• Molecular Mass: 167.24976
• Monoisotopic Mass: 167.00747053
• SMILES: CSSC[C@@H](N)C(=O)O
• Canonical SMILES: CSSC[C@H](C(=O)O)N
• InChI: InChI=1S/C4H9NO2S2/c1-8-9-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1
• InChIKey: PYFNLWPQPNXHCS-GSVOUGTGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-(methyldisulfanyl)propanoic acid
• IUPAC Traditional name: @S-methyl thiocysteine group
• Synonyms: S-Methyl Thiocysteine Group

Database IDs

• PubChem SID: 46507768; 160965556
• PubChem CID: 46186614

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.147295
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.273298
• LogD (pH = 7.4): -2.2822568
• Log P: -2.2734427
• Molar Refractivity: 41.0095 cm^3
• Polarizability: 16.34812 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -2.08
• LOG S: -0.94
• Solubility (Water): 1.93e+01 g/l

DETAILS

DrugBank - DB02361

Drug information: experimental