(2R)-2-acetamido-3-[(2-hydroxypropyl)sulfanyl]propanoic acid; N-cyclohexylcyclohexanaminium

• ChemBase ID: 813440
• Molecular Formular: C20H39N2O4S+
• Molecular Mass: 403.59966
• Monoisotopic Mass: 403.26305374
• SMILES: [NH2+](C1CCCCC1)C1CCCCC1.N([C@@H](CSCC(C)O)C(=O)O)C(=O)C
• Canonical SMILES: C1CCC(CC1)[NH2+]C1CCCCC1.CC(CSC[C@@H](C(=O)O)NC(=O)C)O
• InChI: InChI=1S/C12H23N.C8H15NO4S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-5(10)3-14-4-7(8(12)13)9-6(2)11/h11-13H,1-10H2;5,7,10H,3-4H2,1-2H3,(H,9,11)(H,12,13)/p+1/t;5?,7-/m.0/s1
• InChIKey: QMBCHTMPMCAKAX-IAFXWLLWSA-O

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-acetamido-3-[(2-hydroxypropyl)sulfanyl]propanoic acid; N-cyclohexylcyclohexanaminium
• IUPAC Traditional name: (2R)-2-acetamido-3-[(2-hydroxypropyl)sulfanyl]propanoic acid; dicyclohexylammonium
• Synonyms: N-ACETYL-S-(2-HYDROXYPROPYL)CYSTEINE, DICYCLOHEXYLAMMONIUM SALT

Database IDs

• CAS Number: 38130-86-8

CALCULATED PROPERTIES

• Acid pKa: 3.9041018
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.4592583
• LogD (pH = 7.4): -4.068983
• Log P: -0.85751593
• Molar Refractivity: 53.2327 cm^3
• Polarizability: 20.991901 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%