(2S)-2-acetamido-3-[(2-hydroxypropyl)sulfanyl]propanoic acid; N-cyclohexylcyclohexanamine

• ChemBase ID: 159325
• Molecular Formular: C20H38N2O4S
• Molecular Mass: 402.59172
• Monoisotopic Mass: 402.25522871
• SMILES: C1(NC2CCCCC2)CCCCC1.C(CSC[C@@H](NC(=O)C)C(=O)O)(O)C
• Canonical SMILES: C1CCC(CC1)NC1CCCCC1.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)/t;5?,7-/m.1/s1
• InChIKey: QMBCHTMPMCAKAX-GTJFANSHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-acetamido-3-[(2-hydroxypropyl)sulfanyl]propanoic acid; N-cyclohexylcyclohexanamine
• IUPAC Traditional name: (2S)-2-acetamido-3-[(2-hydroxypropyl)sulfanyl]propanoic acid; dicha
• Synonyms: N-Acetyl-3-[(2-hydroxypropyl)thio]alanine Dicyclohexylammonium Salt; N-Acetyl-S-(2-hydroxypropyl)-L-cysteine Dicyclohexylammonium Salt; S-(2-Hydroxypropyl)mercapturic Acid N-Cyclohexylcyclohexanamine Salt; HPMA Dicyclohexylammonium Salt; N-Acetyl-S-(2-hydroxypropyl)cysteine Dicyclohexylammonium Salt

Database IDs

• CAS Number: 38130-86-8
• PubChem SID: 162253460
• PubChem CID: 71312935

CALCULATED PROPERTIES

• Acid pKa: 3.9041033
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.4592586
• 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

Physical Property

• Solubility: DMSO; Methanol; Water
• Apperance: White Solid
• Melting Point: 161-164°C

Safety Information

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

DETAILS

Toronto Research Chemicals - A179060

A metabolite of halopropanes.

REFERENCES

• Barnsley, E.A., et al.: Biochem. J., 100, 362 (1966)