2-[(2S)-2-amino-4-(methylsulfanyl)butanamido]acetic acid

• ChemBase ID: 133500
• Molecular Formular: C7H14N2O3S
• Molecular Mass: 206.26266
• Monoisotopic Mass: 206.07251332
• SMILES: CSCC[C@@H](C(=O)NCC(=O)O)N
• Canonical SMILES: CSCC[C@@H](C(=O)NCC(=O)O)N
• InChI: InChI=1S/C7H14N2O3S/c1-13-3-2-5(8)7(12)9-4-6(10)11/h5H,2-4,8H2,1H3,(H,9,12)(H,10,11)/t5-/m0/s1
• InChIKey: QXOHLNCNYLGICT-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2S)-2-amino-4-(methylsulfanyl)butanamido]acetic acid
• IUPAC Traditional name: [(2S)-2-amino-4-(methylsulfanyl)butanamido]acetic acid
• Synonyms: Met-Gly

Database IDs

• CAS Number: 14486-03-4
• EC Number: 238-487-9
• MDL Number: MFCD00021730
• PubChem SID: 24896796; 162227777
• PubChem CID: 6992930

CALCULATED PROPERTIES

• Acid pKa: 3.7796402
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.3006096
• LogD (pH = 7.4): -3.3310986
• Log P: -3.2970533
• Molar Refractivity: 50.3895 cm^3
• Polarizability: 20.014402 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C

DETAILS

Sigma Aldrich - M3129

Biochem/physiol Actions
Met-Gly is a dipeptide.