2-(cyclopropylformamido)-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 255495
• Molecular Formular: C9H15NO3S
• Molecular Mass: 217.2853
• Monoisotopic Mass: 217.07726435
• SMILES: C(=O)(C1CC1)NC(C(=O)O)CCSC
• Canonical SMILES: CSCCC(C(=O)O)NC(=O)C1CC1
• InChI: InChI=1S/C9H15NO3S/c1-14-5-4-7(9(12)13)10-8(11)6-2-3-6/h6-7H,2-5H2,1H3,(H,10,11)(H,12,13)
• InChIKey: YVSSRYJNSPATPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclopropylformamido)-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: 2-(cyclopropylformamido)-4-(methylsulfanyl)butanoic acid
• Synonyms: 2-[(cyclopropylcarbonyl)amino]-4-(methylthio)butanoic acid

Database IDs

• MDL Number: MFCD09045469
• PubChem SID: 164311405
• PubChem CID: 16773134

CALCULATED PROPERTIES

• Acid pKa: 4.008301
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.83015925
• LogD (pH = 7.4): -2.4829323
• Log P: 0.6713599
• Molar Refractivity: 54.429 cm^3
• Polarizability: 21.42694 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.124

Product Information

• Purity: 95%