2-(2-methyl-3-sulfanylpropanamido)acetic acid

• ChemBase ID: 172775
• Molecular Formular: C6H11NO3S
• Molecular Mass: 177.22144
• Monoisotopic Mass: 177.04596422
• SMILES: SCC(C(=O)NCC(=O)O)C
• Canonical SMILES: CC(C(=O)NCC(=O)O)CS
• InChI: InChI=1S/C6H11NO3S/c1-4(3-11)6(10)7-2-5(8)9/h4,11H,2-3H2,1H3,(H,7,10)(H,8,9)
• InChIKey: VXOCIBBWDLKODX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methyl-3-sulfanylpropanamido)acetic acid
• IUPAC Traditional name: (2-methyl-3-sulfanylpropanamido)acetic acid
• Synonyms: 3-Mercapto-2-methyl-propionylamino)acetic Acid; N-(3-Mercapto-2-methylpropanoyl)glycine

Database IDs

• CAS Number: 89021-98-7
• PubChem SID: 164228685
• PubChem CID: 18984303

CALCULATED PROPERTIES

• Acid pKa: 3.9944606
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.62932
• LogD (pH = 7.4): -3.2775578
• Log P: -0.11450859
• Molar Refractivity: 42.4519 cm^3
• Polarizability: 16.661001 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: White to Off-White Solid
• Melting Point: 115-117°C

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere