(2S)-2-amino-4-(methylsulfanyl)(2-2H)butanoic acid

• ChemBase ID: 134688
• Molecular Formular: C5H11NO2S
• Molecular Mass: 149.21134
• Monoisotopic Mass: 149.0510496
• SMILES: [C@H](CCSC)(C(=O)O)N
• Canonical SMILES: CSCC[C@@H](C(=O)O)N
• InChI: InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1
• InChIKey: FFEARJCKVFRZRR-BYPYZUCNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-4-(methylsulfanyl)(2-^2H)butanoic acid
• IUPAC Traditional name: (2S)-2-amino-4-(methylsulfanyl)(2-^2H)butanoic acid
• Synonyms: L-Methionine-2-d1; L-甲硫氨酸-2-d1

Database IDs

• MDL Number: MFCD01075437
• PubChem SID: 162228964
• PubChem CID: 15556498

CALCULATED PROPERTIES

• Acid pKa: 2.531921
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.1895034
• LogD (pH = 7.4): -2.1923122
• Log P: -2.1893265
• Molar Refractivity: 37.586 cm^3
• Polarizability: 15.069378 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 284 °C (dec.)(lit.)
• Optical Rotation: [α]25/D +23.1°, c = 1 in 1 M HCl
• Mass Shift: M+1

Safety Information

• German water hazard class: 3

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 150.21 by atom % calculation
• Linear Formula: CH3S(CH2)2CD(NH2)CO2H

DETAILS

Sigma Aldrich - 589802

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.