2-amino-3-sulfopropanoic acid

• ChemBase ID: 58689
• Molecular Formular: C3H7NO5S
• Molecular Mass: 169.15638
• Monoisotopic Mass: 169.00449333
• SMILES: S(=O)(=O)(CC(N)C(=O)O)O
• Canonical SMILES: OC(=O)C(CS(=O)(=O)O)N
• InChI: InChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)
• InChIKey: XVOYSCVBGLVSOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-sulfopropanoic acid
• IUPAC Traditional name: cysteic acid
• Synonyms: 3-Sulfoalanine; 3-Sulfo-L-alanine; Cysteic acid; DL-CYSTEIC ACID

Database IDs

• CAS Number: 13100-82-8; 498-40-8
• EC Number: 207-861-3
• MDL Number: MFCD00065088
• PubChem SID: 162063452
• PubChem CID: 25701
• CHEBI ID: 17285
• Chemspider ID: 65718
• DrugBank ID: DB03661
• MeSH Name: Cysteic+acid
• Wikipedia Title: Cysteic_acid

CALCULATED PROPERTIES

• Acid pKa: -1.7161957
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -6.462623
• LogD (pH = 7.4): -6.5690074
• Log P: -2.9572992
• Molar Refractivity: 30.435 cm^3
• Polarizability: 13.2867 Å^3
• Polar Surface Area: 117.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: soluble in water
• Apperance: white crystals or powder
• Melting Point: 272–274 °C decomp.

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

DETAILS

MP Biomedicals - 05210017

MP Biomedicals Rare Chemical collection