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

• ChemBase ID: 216587
• Molecular Formular: C21H30N4O5
• Molecular Mass: 418.4867
• Monoisotopic Mass: 418.22162008
• SMILES: N1(C(=O)N[C@H](C(=O)N[C@H](C(=O)O)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)NC(=O)N1[C@@H](C(C)C)C(=O)Nc2c1cccc2)C
• InChI: InChI=1S/C21H30N4O5/c1-11(2)10-15(18(26)22-13(5)20(28)29)24-21(30)25-16-9-7-6-8-14(16)23-19(27)17(25)12(3)4/h6-9,11-13,15,17H,10H2,1-5H3,(H,22,26)(H,23,27)(H,24,30)(H,28,29)/t13-,15-,17-/m0/s1
• InChIKey: FAUIDMFIOTWXTC-QRTARXTBSA-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]propanoic acid
• IUPAC Traditional name: (2S)-2-[(2S)-2-[(2S)-2-isopropyl-3-oxo-2,4-dihydroquinoxaline-1-carbonylamino]-4-methylpentanamido]propanoic acid

Database IDs

• PubChem SID: 164272497
• PubChem CID: 11920944

CALCULATED PROPERTIES

• Acid pKa: 3.607603
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.23676711
• LogD (pH = 7.4): -1.215588
• Log P: 2.1247904
• Molar Refractivity: 110.9532 cm^3
• Polarizability: 42.547237 Å^3
• Polar Surface Area: 127.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds