2-[2-amino-4-(methylsulfanyl)butanamido]-3-hydroxypropanoic acid

• ChemBase ID: 133469
• Molecular Formular: C8H16N2O4S
• Molecular Mass: 236.28864
• Monoisotopic Mass: 236.083078
• SMILES: CSCCC(C(=O)NC(CO)C(=O)O)N
• Canonical SMILES: CSCCC(C(=O)NC(C(=O)O)CO)N
• InChI: InChI=1S/C8H16N2O4S/c1-15-3-2-5(9)7(12)10-6(4-11)8(13)14/h5-6,11H,2-4,9H2,1H3,(H,10,12)(H,13,14)
• InChIKey: WEDDFMCSUNNZJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-amino-4-(methylsulfanyl)butanamido]-3-hydroxypropanoic acid
• IUPAC Traditional name: 2-[2-amino-4-(methylsulfanyl)butanamido]-3-hydroxypropanoic acid
• Synonyms: Met-Ser

Database IDs

• CAS Number: 14517-43-2
• MDL Number: MFCD00037246
• PubChem SID: 24897330; 162227746
• PubChem CID: 4448381

CALCULATED PROPERTIES

• Acid pKa: 3.6028998
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -3.7771108
• LogD (pH = 7.4): -3.8098626
• Log P: -3.77509
• Molar Refractivity: 56.4271 cm^3
• Polarizability: 22.51718 Å^3
• Polar Surface Area: 112.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

DETAILS

Sigma Aldrich - M9380

Biochem/physiol Actions
Met-Ser is a dipeptide.