2-amino-2-(hydroxymethyl)-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 76997
• Molecular Formular: C6H13NO3S
• Molecular Mass: 179.23732
• Monoisotopic Mass: 179.06161428
• SMILES: NC(CO)(C(=O)O)CCSC
• Canonical SMILES: CSCCC(C(=O)O)(CO)N
• InChI: InChI=1S/C6H13NO3S/c1-11-3-2-6(7,4-8)5(9)10/h8H,2-4,7H2,1H3,(H,9,10)
• InChIKey: UZHHLIJYFWTCBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(hydroxymethyl)-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: 2-amino-2-(hydroxymethyl)-4-(methylsulfanyl)butanoic acid
• Synonyms: 2-Amino-2-(hydroxymethyl)-4-(methylthio)butanoic acid

Database IDs

• MDL Number: MFCD09998362
• PubChem SID: 162041896
• PubChem CID: 24274714

CALCULATED PROPERTIES

• Acid pKa: 2.2932408
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.8034828
• LogD (pH = 7.4): -2.8094401
• Log P: -2.8035011
• Molar Refractivity: 43.843 cm^3
• Polarizability: 17.566021 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant