(2R)-2-acetamido-3-[(2-hydroxypropyl)sulfanyl]propanoic acid dihydrate

• ChemBase ID: 804054
• Molecular Formular: C8H19NO6S
• Molecular Mass: 257.30456
• Monoisotopic Mass: 257.09330833
• SMILES: O.O.N([C@@H](CSCC(C)O)C(=O)O)C(=O)C
• Canonical SMILES: CC(CSC[C@@H](C(=O)O)NC(=O)C)O.O.O
• InChI: InChI=1S/C8H15NO4S.2H2O/c1-5(10)3-14-4-7(8(12)13)9-6(2)11;;/h5,7,10H,3-4H2,1-2H3,(H,9,11)(H,12,13);2*1H2/t5?,7-;;/m0../s1
• InChIKey: IBLFCSKITPAWBF-OVEMJYDDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-acetamido-3-[(2-hydroxypropyl)sulfanyl]propanoic acid dihydrate
• IUPAC Traditional name: (2R)-2-acetamido-3-[(2-hydroxypropyl)sulfanyl]propanoic acid dihydrate
• Synonyms: N-ACETYL-S-(2-HYDROXYPROPYL)CYSTEINE, DIHYDRATE

Database IDs

• CAS Number: 923-43-3

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: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%