2-amino-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 135281
• Molecular Formular: C5H11NO2S
• Molecular Mass: 150.2047489
• Monoisotopic Mass: 150.04808449
• SMILES: CSCCC(C(=O)O)[15NH2]
• Canonical SMILES: CSCCC(C(=O)O)[15NH2]
• InChI: InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/i6+1
• InChIKey: FFEARJCKVFRZRR-PTQBSOBMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: methionine
• Synonyms: DL-Methionine-15N; DL-甲硫氨酸-15N

Database IDs

• MDL Number: MFCD00144182
• PubChem SID: 162229556
• PubChem CID: 71309197

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: 15.069385 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 280 °C (dec.)(lit.)
• Mass Shift: M+1

Product Information

• Isotopic Purity: 98 atom % 15N
• Mol. Weight: mol wt 150.21 by atom % calculation
• Linear Formula: CH3S(CH2)2CH(15NH2)CO2H

DETAILS

Sigma Aldrich - 609250

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.