2-acetamido-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 102092
• Molecular Formular: C7H13NO3S
• Molecular Mass: 191.24802
• Monoisotopic Mass: 191.06161428
• SMILES: CSCCC(NC(=O)C)C(=O)O
• Canonical SMILES: CSCCC(C(=O)O)NC(=O)C
• InChI: InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)
• InChIKey: XUYPXLNMDZIRQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetamido-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: N-acetyl-DL-methionine; N-acetylmethionine; acetyl-DL-methionine
• Synonyms: N-Acetyl-DL-methionine; Ac-DL-Met-OH; Methionamine; N-ACETYL-DL-METHIONINE; N-Acetyl-L-methionine; 乙酰蛋氨酸; N-乙酰-DL-甲硫氨酸; N-乙酰-DL-蛋氨酸

Database IDs

• CAS Number: 1115-47-5; 65-82-7
• EC Number: 214-224-3
• MDL Number: MFCD00008681; MFCD00064441
• Beilstein Number: 1725554; 1867673
• Merck Index: 1496
• PubChem SID: 162088458; 24890587
• PubChem CID: 6180

CALCULATED PROPERTIES

• Acid pKa: 4.0236316
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5952438
• LogD (pH = 7.4): -3.2537951
• Log P: -0.10843633
• Molar Refractivity: 47.0298 cm^3
• Polarizability: 18.485888 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113-117°C; 117-119 °C(lit.)

Safety Information

• Storage Condition: 0°C
• RTECS: PD0500000
• German water hazard class: 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%; 99%
• Grade: ReagentPlus®
• Linear Formula: CH3SCH2CH2CH(NHCOCH3)CO2H

DETAILS

MP Biomedicals - 05206382

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02100113

Crystalline

Sigma Aldrich - A17900

Packaging
250 g in glass bottle
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC