(2R)-2-acetamido-3-[(2-hydroxyethyl)sulfanyl]propanoic acid; N-cyclohexylcyclohexanamine

• ChemBase ID: 159310
• Molecular Formular: C19H36N2O4S
• Molecular Mass: 388.56514
• Monoisotopic Mass: 388.23957864
• SMILES: C1CCCC(C1)NC1CCCCC1.C(SC[C@H](NC(=O)C)C(=O)O)CO
• Canonical SMILES: C1CCC(CC1)NC1CCCCC1.OCCSC[C@@H](C(=O)O)NC(=O)C
• InChI: InChI=1S/C12H23N.C7H13NO4S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-5(10)8-6(7(11)12)4-13-3-2-9/h11-13H,1-10H2;6,9H,2-4H2,1H3,(H,8,10)(H,11,12)/t;6-/m.0/s1
• InChIKey: XLGHARKAPCCVFZ-ZCMDIHMWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1331896-18-4
• PubChem SID: 162253445
• PubChem CID: 46780001

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.16547571
• LogD (pH = 7.4): 0.28951243
• Log P: 3.4056625
• Molar Refractivity: 56.7218 cm^3
• Polarizability: 22.937813 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methaol
• Apperance: White to Off-White Solid
• Melting Point: 176-179°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - A178911

A metabolite of halopropanes; also the metabolite of 2 glycosylnitrosoureas (RFCNU and RPCNU).

REFERENCES

• Madelmont, J.C., et al.: Drug Metab. Dispos., 10, 662 (1982)
• Barr, D.B., et al.: J. Anal. Toxicol., 22, 96 (1982)