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

• ChemBase ID: 217281
• 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)C(CC)C)[C@H](C(=O)Nc2c1cccc2)C(C)C
• Canonical SMILES: CCC([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/c1-7-14(6)18(20(28)25-17(12(2)3)22(30)31)26-23(32)27-16-11-9-8-10-15(16)24-21(29)19(27)13(4)5/h8-14,17-19H,7H2,1-6H3,(H,24,29)(H,25,28)(H,26,32)(H,30,31)/t14?,17-,18-,19-/m0/s1
• InChIKey: VUXYGWVIHPLBTM-CISDCURYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-methyl-2-[(2S)-3-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]-3-methylpentanamido]-3-methylbutanoic acid

Database IDs

• PubChem SID: 164273191
• PubChem CID: 16407365

CALCULATED PROPERTIES

• Acid pKa: 3.7194805
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 1.3102531
• LogD (pH = 7.4): -0.20728773
• Log P: 3.0902393
• Molar Refractivity: 119.8718 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