4-(methylsulfanyl)-2-propanamidobutanoic acid

• ChemBase ID: 261038
• Molecular Formular: C8H15NO3S
• Molecular Mass: 205.2746
• Monoisotopic Mass: 205.07726435
• SMILES: C(=O)(C(NC(=O)CC)CCSC)O
• Canonical SMILES: CSCCC(C(=O)O)NC(=O)CC
• InChI: InChI=1S/C8H15NO3S/c1-3-7(10)9-6(8(11)12)4-5-13-2/h6H,3-5H2,1-2H3,(H,9,10)(H,11,12)
• InChIKey: RBAAEQRITQHPJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(methylsulfanyl)-2-propanamidobutanoic acid
• IUPAC Traditional name: 4-(methylsulfanyl)-2-propanamidobutanoic acid
• Synonyms: 4-(methylsulfanyl)-2-propanamidobutanoic acid

Database IDs

• MDL Number: MFCD09042731
• PubChem SID: 164316948
• PubChem CID: 103692

CALCULATED PROPERTIES

• Acid pKa: 4.1049833
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.81689274
• LogD (pH = 7.4): -2.5037029
• Log P: 0.5920995
• Molar Refractivity: 51.6567 cm^3
• Polarizability: 20.310667 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.299

Product Information

• Purity: 95%