methyl (2S)-2-[3-(4-methyl-3-oxo-3,4-dihydroquinoxalin-2-yl)propanamido]-3-phenylpropanoate

• ChemBase ID: 226254
• Molecular Formular: C22H23N3O4
• Molecular Mass: 393.43572
• Monoisotopic Mass: 393.16885623
• SMILES: n1(c(=O)c(nc2c1cccc2)CCC(=O)N[C@H](C(=O)OC)Cc1ccccc1)C
• Canonical SMILES: COC(=O)[C@H](Cc1ccccc1)NC(=O)CCc1nc2ccccc2n(c1=O)C
• InChI: InChI=1S/C22H23N3O4/c1-25-19-11-7-6-10-16(19)23-17(21(25)27)12-13-20(26)24-18(22(28)29-2)14-15-8-4-3-5-9-15/h3-11,18H,12-14H2,1-2H3,(H,24,26)/t18-/m0/s1
• InChIKey: INMKDZAMQQQGBG-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-[3-(4-methyl-3-oxo-3,4-dihydroquinoxalin-2-yl)propanamido]-3-phenylpropanoate
• IUPAC Traditional name: methyl (2S)-2-[3-(4-methyl-3-oxoquinoxalin-2-yl)propanamido]-3-phenylpropanoate

Database IDs

• PubChem SID: 164282164
• PubChem CID: 71692213

CALCULATED PROPERTIES

• Acid pKa: 12.163219
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1835468
• LogD (pH = 7.4): 2.1835785
• Log P: 2.1835854
• Molar Refractivity: 109.6493 cm^3
• Polarizability: 41.496967 Å^3
• Polar Surface Area: 88.07 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds