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

• ChemBase ID: 226117
• Molecular Formular: C18H23N3O4
• Molecular Mass: 345.39292
• Monoisotopic Mass: 345.16885623
• SMILES: n1c(c(=O)[nH]c2c1cccc2)CCC(=O)N[C@H](C(=O)OC)CC(C)C
• Canonical SMILES: COC(=O)[C@@H](NC(=O)CCc1nc2ccccc2[nH]c1=O)CC(C)C
• InChI: InChI=1S/C18H23N3O4/c1-11(2)10-15(18(24)25-3)20-16(22)9-8-14-17(23)21-13-7-5-4-6-12(13)19-14/h4-7,11,15H,8-10H2,1-3H3,(H,20,22)(H,21,23)/t15-/m0/s1
• InChIKey: WWLJSWRBNMDUQQ-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282027
• PubChem CID: 71692093

CALCULATED PROPERTIES

• Acid pKa: 11.459635
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.917264
• LogD (pH = 7.4): 1.9172672
• Log P: 1.9173032
• Molar Refractivity: 95.588 cm^3
• Polarizability: 35.612946 Å^3
• Polar Surface Area: 96.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds