(2R)-2-amino-3-[(sulfooxy)sulfanyl]propanoic acid hydrate

• ChemBase ID: 93013
• Molecular Formular: C3H9NO7S2
• Molecular Mass: 235.23606
• Monoisotopic Mass: 234.98204363
• SMILES: O.N[C@@H](CSOS(=O)(=O)O)C(=O)O
• Canonical SMILES: OC(=O)[C@H](CSOS(=O)(=O)O)N.O
• InChI: InChI=1S/C3H7NO6S2.H2O/c4-2(3(5)6)1-11-10-12(7,8)9;/h2H,1,4H2,(H,5,6)(H,7,8,9);1H2/t2-;/m0./s1
• InChIKey: KNMAXPLPSKXTDD-DKWTVANSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-3-[(sulfooxy)sulfanyl]propanoic acid hydrate
• IUPAC Traditional name: (2R)-2-amino-3-[(sulfooxy)sulfanyl]propanoic acid hydrate
• Synonyms: L-Cysteine-S-sulphate, monohydrate

Database IDs

• MDL Number: MFCD00269958
• PubChem SID: 162079711
• PubChem CID: 71299597

CALCULATED PROPERTIES

• Acid pKa: -2.3144498
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -5.7277846
• LogD (pH = 7.4): -5.803279
• Log P: -2.1999757
• Molar Refractivity: 39.9923 cm^3
• Polarizability: 17.15965 Å^3
• Polar Surface Area: 126.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184-185°C

DETAILS

Apollo Scientific Ltd - OR9972T

An NMDA receptor ligand.