(2S)-2-[(2S)-4-methyl-2-{[(2S)-3-oxo-2-(propan-2-yl)-1,2,3,4-tetrahydroquinoxaline-1-carbonyl]amino}pentanamido]-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 216295
• Molecular Formular: C23H34N4O5S
• Molecular Mass: 478.60486
• Monoisotopic Mass: 478.22499121
• SMILES: N1(C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCSC)CC(C)C)[C@H](C(=O)Nc2c1cccc2)C(C)C
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)N1[C@@H](C(C)C)C(=O)Nc2c1cccc2)CC(C)C
• InChI: InChI=1S/C23H34N4O5S/c1-13(2)12-17(20(28)25-16(22(30)31)10-11-33-5)26-23(32)27-18-9-7-6-8-15(18)24-21(29)19(27)14(3)4/h6-9,13-14,16-17,19H,10-12H2,1-5H3,(H,24,29)(H,25,28)(H,26,32)(H,30,31)/t16-,17-,19-/m0/s1
• InChIKey: RCJVJLUYNLFGOS-LNLFQRSKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2S)-4-methyl-2-{[(2S)-3-oxo-2-(propan-2-yl)-1,2,3,4-tetrahydroquinoxaline-1-carbonyl]amino}pentanamido]-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: (2S)-2-[(2S)-2-[(2S)-2-isopropyl-3-oxo-2,4-dihydroquinoxaline-1-carbonylamino]-4-methylpentanamido]-4-(methylsulfanyl)butanoic acid

Database IDs

• PubChem SID: 164272205
• PubChem CID: 16406688

CALCULATED PROPERTIES

• Acid pKa: 3.6966307
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.9741566
• LogD (pH = 7.4): -0.53061604
• Log P: 2.7762187
• Molar Refractivity: 128.0419 cm^3
• Polarizability: 49.27666 Å^3
• Polar Surface Area: 127.84 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds