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

• ChemBase ID: 225913
• Molecular Formular: C17H21N3O4
• Molecular Mass: 331.36634
• Monoisotopic Mass: 331.15320617
• SMILES: n1c(c(=O)[nH]c2c1cccc2)CCC(=O)N[C@H](C(=O)OC)C(C)C
• Canonical SMILES: COC(=O)[C@H](C(C)C)NC(=O)CCc1nc2ccccc2[nH]c1=O
• InChI: InChI=1S/C17H21N3O4/c1-10(2)15(17(23)24-3)20-14(21)9-8-13-16(22)19-12-7-5-4-6-11(12)18-13/h4-7,10,15H,8-9H2,1-3H3,(H,19,22)(H,20,21)/t15-/m0/s1
• InChIKey: ATOCCMXEIPEEBB-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281823
• PubChem CID: 71691921

CALCULATED PROPERTIES

• Acid pKa: 11.441576
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.550649
• LogD (pH = 7.4): 1.5506508
• Log P: 1.5506883
• Molar Refractivity: 90.91 cm^3
• Polarizability: 33.779663 Å^3
• Polar Surface Area: 96.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds