(2S)-2-[3-methyl-2-(phenylformamido)but-2-enamido]propanoic acid

• ChemBase ID: 190327
• Molecular Formular: C15H18N2O4
• Molecular Mass: 290.31442
• Monoisotopic Mass: 290.12665707
• SMILES: C(=C(C)C)(C(=O)N[C@H](C(=O)O)C)NC(=O)c1ccccc1
• Canonical SMILES: C[C@@H](C(=O)O)NC(=O)C(=C(C)C)NC(=O)c1ccccc1
• InChI: InChI=1S/C15H18N2O4/c1-9(2)12(14(19)16-10(3)15(20)21)17-13(18)11-7-5-4-6-8-11/h4-8,10H,1-3H3,(H,16,19)(H,17,18)(H,20,21)/t10-/m0/s1
• InChIKey: KTYGPFVQEZARJH-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[3-methyl-2-(phenylformamido)but-2-enamido]propanoic acid
• IUPAC Traditional name: (2S)-2-[3-methyl-2-(phenylformamido)but-2-enamido]propanoic acid

Database IDs

• PubChem SID: 164246237
• PubChem CID: 6996639

CALCULATED PROPERTIES

• Acid pKa: 3.6540947
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.69987184
• LogD (pH = 7.4): -2.17991
• Log P: 1.143607
• Molar Refractivity: 78.2835 cm^3
• Polarizability: 29.415068 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds