2-amino-3-[(3-methylbut-2-en-1-yl)sulfanyl]propanoic acid

• ChemBase ID: 278307
• Molecular Formular: C8H15NO2S
• Molecular Mass: 189.2752
• Monoisotopic Mass: 189.08234973
• SMILES: C(=O)(C(N)CSCC=C(C)C)O
• Canonical SMILES: CC(=CCSCC(C(=O)O)N)C
• InChI: InChI=1S/C8H15NO2S/c1-6(2)3-4-12-5-7(9)8(10)11/h3,7H,4-5,9H2,1-2H3,(H,10,11)
• InChIKey: ULHWZNASVJIOEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-[(3-methylbut-2-en-1-yl)sulfanyl]propanoic acid
• IUPAC Traditional name: 2-amino-3-[(3-methylbut-2-en-1-yl)sulfanyl]propanoic acid
• Synonyms: 2-amino-3-[(3-methylbut-2-en-1-yl)sulfanyl]propanoic acid

Database IDs

• MDL Number: MFCD00868517
• PubChem SID: 164334217
• PubChem CID: 5121218

CALCULATED PROPERTIES

• Acid pKa: 2.6641393
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1465502
• LogD (pH = 7.4): -1.153389
• Log P: -1.1463951
• Molar Refractivity: 52.042 cm^3
• Polarizability: 20.329079 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): -0.27

Product Information

• Purity: 95%