2-(2-{[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]amino}acetamido)-3-(1H-indol-3-yl)propanoic acid

• ChemBase ID: 183993
• Molecular Formular: C20H21N5O6
• Molecular Mass: 427.41064
• Monoisotopic Mass: 427.14918342
• SMILES: N1(C(=O)N(C(=O)C(=CNCC(=O)NC(C(=O)O)Cc2c[nH]c3c2cccc3)C1=O)C)C
• Canonical SMILES: O=C(NC(C(=O)O)Cc1c[nH]c2c1cccc2)CNC=C1C(=O)N(C)C(=O)N(C1=O)C
• InChI: InChI=1S/C20H21N5O6/c1-24-17(27)13(18(28)25(2)20(24)31)9-21-10-16(26)23-15(19(29)30)7-11-8-22-14-6-4-3-5-12(11)14/h3-6,8-9,15,21-22H,7,10H2,1-2H3,(H,23,26)(H,29,30)
• InChIKey: WMXROZAIXOGVDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]amino}acetamido)-3-(1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: 2-(2-{[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]amino}acetamido)-3-(1H-indol-3-yl)propanoic acid

Database IDs

• PubChem SID: 164239903
• PubChem CID: 5350906

CALCULATED PROPERTIES

• Acid pKa: 3.7197242
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -2.2506511
• LogD (pH = 7.4): -3.7682867
• Log P: -0.4708436
• Molar Refractivity: 107.6434 cm^3
• Polarizability: 42.099197 Å^3
• Polar Surface Area: 151.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds