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

• ChemBase ID: 226175
• Molecular Formular: C18H23N3O4
• Molecular Mass: 345.39292
• Monoisotopic Mass: 345.16885623
• SMILES: n1(c(=O)c(nc2c1cccc2)CCC(=O)N[C@H](C(=O)OC)C(C)C)C
• Canonical SMILES: COC(=O)[C@H](C(C)C)NC(=O)CCc1nc2ccccc2n(c1=O)C
• InChI: InChI=1S/C18H23N3O4/c1-11(2)16(18(24)25-4)20-15(22)10-9-13-17(23)21(3)14-8-6-5-7-12(14)19-13/h5-8,11,16H,9-10H2,1-4H3,(H,20,22)/t16-/m0/s1
• InChIKey: WBJWGKLRYQGPJH-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282085
• PubChem CID: 71692142

CALCULATED PROPERTIES

• Acid pKa: 12.170819
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4147154
• LogD (pH = 7.4): 1.4147474
• Log P: 1.4147544
• Molar Refractivity: 94.0259 cm^3
• Polarizability: 35.61229 Å^3
• Polar Surface Area: 88.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds