(2R)-2-acetamido-3-[(4-ethoxy-4-oxobutan-2-yl)sulfanyl]propanoic acid; N-cyclohexylcyclohexanamine

• ChemBase ID: 159255
• Molecular Formular: C23H42N2O5S
• Molecular Mass: 458.65498
• Monoisotopic Mass: 458.28144345
• SMILES: C(OC(=O)CC(SC[C@@H](C(=O)O)NC(=O)C)C)C.C1(NC2CCCCC2)CCCCC1
• Canonical SMILES: C1CCC(CC1)NC1CCCCC1.CCOC(=O)CC(SC[C@@H](C(=O)O)NC(=O)C)C
• InChI: InChI=1S/C12H23N.C11H19NO5S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-4-17-10(14)5-7(2)18-6-9(11(15)16)12-8(3)13/h11-13H,1-10H2;7,9H,4-6H2,1-3H3,(H,12,13)(H,15,16)/t;7?,9-/m.0/s1
• InChIKey: FYVYAHSGHJGRFX-HZSUOFROSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-acetamido-3-[(4-ethoxy-4-oxobutan-2-yl)sulfanyl]propanoic acid; N-cyclohexylcyclohexanamine
• IUPAC Traditional name: (2R)-2-acetamido-3-[(4-ethoxy-4-oxobutan-2-yl)sulfanyl]propanoic acid; dicha
• Synonyms: 2-Ethoxycarbonyl-1-methylethyl-mercapturate, Dicyclohexylammonium Salt; N-Acetyl-S-(2-ethoxycarbonylethyl-1-methyl)-L-cysteine, Dicyclohexylammonium Salt; 2-Ethoxycarbonyl-1-methylethyl-mercapturate-d3 Dicyclohexylammonium Salt; N-Acetyl-d3-S-(2-ethoxycarbonylethyl-1-methyl)-L-cysteine, Dicyclohexylammonium Salt

Database IDs

• CAS Number: 33297-48-2
• PubChem SID: 162253390
• PubChem CID: 71312878

CALCULATED PROPERTIES

• Acid pKa: 3.66881
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7265257
• LogD (pH = 7.4): -3.215359
• Log P: 0.10241362
• Molar Refractivity: 67.1373 cm^3
• Polarizability: 26.669863 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dimethyl Sulfoxide
• Apperance: White Crystalline Solid; White Solid
• Melting Point: 143-144°C