3-{[(2R)-2-carboxy-2-(2H3)acetamidoethyl]sulfanyl}-2-cyanopropanoic acid; N-cyclohexylcyclohexanamine

• ChemBase ID: 159209
• Molecular Formular: C21H35N3O5S
• Molecular Mass: 441.5847
• Monoisotopic Mass: 441.22974224
• SMILES: C(SC[C@H](NC(=O)C)C(=O)O)C(C(=O)O)C#N.C1CCCC(C1)NC1CCCCC1
• Canonical SMILES: C1CCC(CC1)NC1CCCCC1.N#CC(C(=O)O)CSC[C@@H](C(=O)O)NC(=O)C
• InChI: InChI=1S/C12H23N.C9H12N2O5S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-5(12)11-7(9(15)16)4-17-3-6(2-10)8(13)14/h11-13H,1-10H2;6-7H,3-4H2,1H3,(H,11,12)(H,13,14)(H,15,16)/t;6?,7-/m.0/s1
• InChIKey: IGXXDTDFDPTUTB-IOKFPZHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2R)-2-carboxy-2-(^2H₃)acetamidoethyl]sulfanyl}-2-cyanopropanoic acid; N-cyclohexylcyclohexanamine
• IUPAC Traditional name: 3-{[(2R)-2-carboxy-2-(^2H₃)acetamidoethyl]sulfanyl}-2-cyanopropanoic acid; dicha
• Synonyms: N-Acetyl-S-(2-cyanocarboxyethyl)-L-cysteine-d3 Bis(dicyclohexylamine) Salt

Database IDs

• PubChem SID: 162253344
• PubChem CID: 71312858

CALCULATED PROPERTIES

• Acid pKa: 2.1723158
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -6.595159
• LogD (pH = 7.4): -7.931957
• Log P: -0.9204577
• Molar Refractivity: 58.4226 cm^3
• Polarizability: 22.725399 Å^3
• Polar Surface Area: 127.49 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: White Solid

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - A172077

A labelled acetyl cysteine derivative.