(2S)-2-acetamido-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 134863
• Molecular Formular: C7H13NO3S
• Molecular Mass: 192.2414289
• Monoisotopic Mass: 192.05864917
• SMILES: CC(=O)[15NH][C@@H](CCSC)C(=O)O
• Canonical SMILES: CSCC[C@@H](C(=O)O)[15NH]C(=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)/t6-/m0/s1/i8+1
• InChIKey: XUYPXLNMDZIRQH-DWNZYCRPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-acetamido-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: N-acetylmethionine
• Synonyms: L-Methionine-15N, N-acetyl derivative; N-Acetyl-L-methionine-15N; L-蛋氨酸-15N, N-乙酰基衍生物; N-乙酰基-L-蛋氨酸-15N

Database IDs

• MDL Number: MFCD08460924
• PubChem SID: 162229139
• PubChem CID: 71308949

CALCULATED PROPERTIES

• Acid pKa: 4.0236344
• 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: 103-106 °C(lit.)
• Mass Shift: M+1

Safety Information

• German water hazard class: 3

Product Information

• Isotopic Purity: 98 atom % 15N
• Mol. Weight: mol wt 192.24 by atom % calculation
• Linear Formula: CH3SCH2CH2CH(15NH-COCH3)CO2H

DETAILS

Sigma Aldrich - 589837

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.