3-[(2Z)-3-(9-methyl-9H-carbazol-3-yl)-2-(phenylformamido)prop-2-enamido]propanoic acid

• ChemBase ID: 181446
• Molecular Formular: C26H23N3O4
• Molecular Mass: 441.47852
• Monoisotopic Mass: 441.16885623
• SMILES: n1(c2c(c3c1cccc3)cc(/C=C(\NC(=O)c1ccccc1)/C(=O)NCCC(=O)O)cc2)C
• Canonical SMILES: OC(=O)CCNC(=O)/C(=C/c1ccc2c(c1)c1ccccc1n2C)/NC(=O)c1ccccc1
• InChI: InChI=1S/C26H23N3O4/c1-29-22-10-6-5-9-19(22)20-15-17(11-12-23(20)29)16-21(26(33)27-14-13-24(30)31)28-25(32)18-7-3-2-4-8-18/h2-12,15-16H,13-14H2,1H3,(H,27,33)(H,28,32)(H,30,31)/b21-16-
• InChIKey: JSXDTHWYXDPRBC-PGMHBOJBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2Z)-3-(9-methyl-9H-carbazol-3-yl)-2-(phenylformamido)prop-2-enamido]propanoic acid
• IUPAC Traditional name: 3-[(2Z)-3-(9-methylcarbazol-3-yl)-2-(phenylformamido)prop-2-enamido]propanoic acid

Database IDs

• PubChem SID: 164237356
• PubChem CID: 1755963

CALCULATED PROPERTIES

• Acid pKa: 3.9042807
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.5245663
• LogD (pH = 7.4): -0.08515447
• Log P: 3.1263142
• Molar Refractivity: 126.6129 cm^3
• Polarizability: 49.824944 Å^3
• Polar Surface Area: 100.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds