2-amino-4-methanesulfonylbutanoic acid

• ChemBase ID: 102598
• Molecular Formular: C5H11NO4S
• Molecular Mass: 181.21014
• Monoisotopic Mass: 181.04087884
• SMILES: CS(=O)(=O)CCC(N)C(=O)O
• Canonical SMILES: OC(=O)C(CCS(=O)(=O)C)N
• InChI: InChI=1S/C5H11NO4S/c1-11(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)
• InChIKey: UCUNFLYVYCGDHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-methanesulfonylbutanoic acid
• IUPAC Traditional name: methioninesulfone
• Synonyms: H-DL-Met(O2)-OH; DL-Methionine sulfone; DL-2-Amino-4-(methylsulfonyl)butanoic acid; DL-METHIONINE SULFONE; DL-2-氨基-4-(甲磺酰)丁酸; DL-蛋氨酸砜

Database IDs

• CAS Number: 820-10-0
• EC Number: 212-466-4
• MDL Number: MFCD00025079
• Beilstein Number: 2089918
• PubChem SID: 162090535; 24883314
• PubChem CID: 69961

CALCULATED PROPERTIES

• Acid pKa: 1.5450528
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.4582257
• LogD (pH = 7.4): -4.4784694
• Log P: -4.458131
• Molar Refractivity: 39.0951 cm^3
• Polarizability: 16.320154 Å^3
• Polar Surface Area: 97.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ~250 °C (dec.); 196-199°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• German water hazard class: 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99.0% (NT); 98%
• Linear Formula: CH3SO2CH2CH2CH(NH2)COOH

DETAILS

MP Biomedicals - 02102285

Crystalline

Sigma Aldrich - 64410

Packaging
5 g in glass bottle