(2R)-2-amino-3-sulfinopropanoic acid

• ChemBase ID: 1542
• Molecular Formular: C3H7NO4S
• Molecular Mass: 153.15698
• Monoisotopic Mass: 153.00957871
• SMILES: N[C@@H](CS(=O)O)C(=O)O
• Canonical SMILES: OS(=O)C[C@@H](C(=O)O)N
• InChI: InChI=1S/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/t2-/m0/s1
• InChIKey: ADVPTQAUNPRNPO-REOHCLBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-3-sulfinopropanoic acid
• IUPAC Traditional name: 3-sulfino-L-alanine
• Brand Name: 3-Sulfino-L-alanine; 3-sulphino-L-alanine; L-Cysteinesulfinic acid
• Synonyms: Cysteine sulfinic acid; L-CYSTEINE SULFINIC ACID; Double Oxidized Cysteine; 3-Sulfinoalanine

Database IDs

• CAS Number: 2381-08-0; 1115-65-7
• EC Number: 214-228-5
• PubChem SID: 46505410; 160964999; 46505815
• PubChem CID: 46936210; 1549098
• Chemspider ID: 1266065
• MeSH Name: cysteine+sulfinic+acid
• Wikipedia Title: Cysteine_sulfinic_acid

CALCULATED PROPERTIES

JChem

• Acid pKa: -0.7809327
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -6.5669665
• LogD (pH = 7.4): -6.749584
• Log P: -3.0479012
• Molar Refractivity: 28.9921 cm^3
• Polarizability: 12.610308 Å^3
• Polar Surface Area: 100.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -2.06
• LOG S: -0.7
• Solubility (Water): 3.02e+01 g/l

PROPERTIES

Physical Property

• Melting Point: 145°C

Safety Information

• Storage Condition: 0°C

DETAILS

MP Biomedicals - 02101448

Crystalline

DrugBank - DB01769

Drug information: experimental

DrugBank - DB02153

Drug information: experimental