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

• ChemBase ID: 216472
• Molecular Formular: C23H34N4O5
• Molecular Mass: 446.53986
• Monoisotopic Mass: 446.25292021
• SMILES: N1(C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)CC(C)C)[C@H](C(=O)Nc2c1cccc2)C(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)N1[C@@H](C(C)C)C(=O)Nc2c1cccc2)C
• InChI: InChI=1S/C23H34N4O5/c1-12(2)11-16(20(28)26-18(13(3)4)22(30)31)25-23(32)27-17-10-8-7-9-15(17)24-21(29)19(27)14(5)6/h7-10,12-14,16,18-19H,11H2,1-6H3,(H,24,29)(H,25,32)(H,26,28)(H,30,31)/t16-,18-,19-/m0/s1
• InChIKey: MHLJSXLZCZTUQI-WDSOQIARSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272382
• PubChem CID: 16406795

CALCULATED PROPERTIES

• Acid pKa: 3.7194812
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 1.2323002
• LogD (pH = 7.4): -0.28524113
• Log P: 3.0122855
• Molar Refractivity: 119.9488 cm^3
• Polarizability: 46.211517 Å^3
• Polar Surface Area: 127.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds