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

• ChemBase ID: 226052
• Molecular Formular: C21H21N3O4
• Molecular Mass: 379.40914
• Monoisotopic Mass: 379.15320617
• SMILES: n1c(c(=O)[nH]c2c1cccc2)CCC(=O)N[C@H](C(=O)OC)Cc1ccccc1
• Canonical SMILES: COC(=O)[C@H](Cc1ccccc1)NC(=O)CCc1nc2ccccc2[nH]c1=O
• InChI: InChI=1S/C21H21N3O4/c1-28-21(27)18(13-14-7-3-2-4-8-14)23-19(25)12-11-17-20(26)24-16-10-6-5-9-15(16)22-17/h2-10,18H,11-13H2,1H3,(H,23,25)(H,24,26)/t18-/m0/s1
• InChIKey: JXVZHPZIVPLJHX-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281962
• PubChem CID: 9269595

CALCULATED PROPERTIES

• Acid pKa: 11.441703
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3194802
• LogD (pH = 7.4): 2.319482
• Log P: 2.3195195
• Molar Refractivity: 106.5334 cm^3
• Polarizability: 39.66012 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