2-[(2Z)-2-(phenylformamido)-3-(pyridin-3-yl)prop-2-enamido]acetic acid

• ChemBase ID: 182464
• Molecular Formular: C17H15N3O4
• Molecular Mass: 325.3187
• Monoisotopic Mass: 325.10625598
• SMILES: C(=C\c1cnccc1)(\NC(=O)c1ccccc1)/C(=O)NCC(=O)O
• Canonical SMILES: OC(=O)CNC(=O)/C(=C/c1cccnc1)/NC(=O)c1ccccc1
• InChI: InChI=1S/C17H15N3O4/c21-15(22)11-19-17(24)14(9-12-5-4-8-18-10-12)20-16(23)13-6-2-1-3-7-13/h1-10H,11H2,(H,19,24)(H,20,23)(H,21,22)/b14-9-
• InChIKey: WSXPFWYYRGOSID-ZROIWOOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2Z)-2-(phenylformamido)-3-(pyridin-3-yl)prop-2-enamido]acetic acid
• IUPAC Traditional name: [(2Z)-2-(phenylformamido)-3-(pyridin-3-yl)prop-2-enamido]acetic acid

Database IDs

• PubChem SID: 164238374
• PubChem CID: 16395458

CALCULATED PROPERTIES

• Acid pKa: 3.243737
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.5189663
• LogD (pH = 7.4): -2.9710987
• Log P: -0.7624425
• Molar Refractivity: 87.4457 cm^3
• Polarizability: 32.655693 Å^3
• Polar Surface Area: 108.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds