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

• ChemBase ID: 217499
• 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)C(CC)C)[C@H](C(=O)Nc2c1cccc2)C(C)C
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)[C@H](C(CC)C)NC(=O)N1[C@@H](C(C)C)C(=O)Nc2c1cccc2
• InChI: InChI=1S/C23H34N4O5S/c1-6-14(4)18(20(28)25-16(22(30)31)11-12-33-5)26-23(32)27-17-10-8-7-9-15(17)24-21(29)19(27)13(2)3/h7-10,13-14,16,18-19H,6,11-12H2,1-5H3,(H,24,29)(H,25,28)(H,26,32)(H,30,31)/t14?,16-,18-,19-/m0/s1
• InChIKey: WEDOAJAGPMLNBD-GVDBCLODSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2S)-3-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]-3-methylpentanamido]-4-(methylsulfanyl)butanoic acid

Database IDs

• PubChem SID: 164273409
• PubChem CID: 16407515

CALCULATED PROPERTIES

• Acid pKa: 3.69663
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 1.0521096
• LogD (pH = 7.4): -0.45266265
• Log P: 2.8541725
• Molar Refractivity: 127.9649 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