2-[(2E)-3-(4-methoxyphenyl)prop-2-enamido]-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 234745
• Molecular Formular: C15H19NO4S
• Molecular Mass: 309.38066
• Monoisotopic Mass: 309.10347909
• SMILES: C(=O)(C(NC(=O)/C=C/c1ccc(cc1)OC)CCSC)O
• Canonical SMILES: CSCCC(C(=O)O)NC(=O)/C=C/c1ccc(cc1)OC
• InChI: InChI=1S/C15H19NO4S/c1-20-12-6-3-11(4-7-12)5-8-14(17)16-13(15(18)19)9-10-21-2/h3-8,13H,9-10H2,1-2H3,(H,16,17)(H,18,19)/b8-5+
• InChIKey: ARVMHKTZMCUMDI-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2E)-3-(4-methoxyphenyl)prop-2-enamido]-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: 2-[(2E)-3-(4-methoxyphenyl)prop-2-enamido]-4-(methylsulfanyl)butanoic acid
• Synonyms: 2-{[(2E)-3-(4-methoxyphenyl)prop-2-enoyl]amino}-4-(methylthio)butanoic acid

Database IDs

• MDL Number: MFCD06347034
• PubChem SID: 164290655
• PubChem CID: 5930436

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 3.8292315
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.41846785
• LogD (pH = 7.4): -1.1558181
• Log P: 2.0933244
• Molar Refractivity: 83.9092 cm^3
• Polarizability: 32.206722 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 8

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.114

Product Information

• Purity: 95%