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

• ChemBase ID: 226188
• Molecular Formular: C17H21N3O4S
• Molecular Mass: 363.43134
• Monoisotopic Mass: 363.12527717
• SMILES: n1c(c(=O)[nH]c2c1cccc2)CCC(=O)N[C@H](C(=O)OC)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)OC)NC(=O)CCc1nc2ccccc2[nH]c1=O
• InChI: InChI=1S/C17H21N3O4S/c1-24-17(23)14(9-10-25-2)19-15(21)8-7-13-16(22)20-12-6-4-3-5-11(12)18-13/h3-6,14H,7-10H2,1-2H3,(H,19,21)(H,20,22)/t14-/m0/s1
• InChIKey: VGINOMBSISPMGZ-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282098
• PubChem CID: 71692155

CALCULATED PROPERTIES

• Acid pKa: 11.443022
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3145822
• LogD (pH = 7.4): 1.3145841
• Log P: 1.3146214
• Molar Refractivity: 99.0031 cm^3
• Polarizability: 36.844822 Å^3
• Polar Surface Area: 96.86 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds