(2R)-2-[(2S)-3-methyl-2-[(3-oxo-1,2,3,4-tetrahydroquinoxaline-1-carbonyl)amino]pentanamido]propanoic acid

• ChemBase ID: 215855
• Molecular Formular: C18H24N4O5
• Molecular Mass: 376.40696
• Monoisotopic Mass: 376.17466989
• SMILES: N1(C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)C)C(CC)C)c2c(NC(=O)C1)cccc2
• Canonical SMILES: CCC([C@@H](C(=O)N[C@@H](C(=O)O)C)NC(=O)N1CC(=O)Nc2c1cccc2)C
• InChI: InChI=1S/C18H24N4O5/c1-4-10(2)15(16(24)19-11(3)17(25)26)21-18(27)22-9-14(23)20-12-7-5-6-8-13(12)22/h5-8,10-11,15H,4,9H2,1-3H3,(H,19,24)(H,20,23)(H,21,27)(H,25,26)/t10?,11-,15+/m1/s1
• InChIKey: IMRKROJYSWQVIM-KLLUJYQVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-[(2S)-3-methyl-2-[(3-oxo-1,2,3,4-tetrahydroquinoxaline-1-carbonyl)amino]pentanamido]propanoic acid
• IUPAC Traditional name: (2R)-2-[(2S)-3-methyl-2-(3-oxo-2,4-dihydroquinoxaline-1-carbonylamino)pentanamido]propanoic acid

Database IDs

• PubChem SID: 164271765
• PubChem CID: 16406385

CALCULATED PROPERTIES

• Acid pKa: 3.6966672
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.055542
• LogD (pH = 7.4): -2.5603337
• Log P: 0.74648464
• Molar Refractivity: 97.3867 cm^3
• Polarizability: 37.059963 Å^3
• Polar Surface Area: 127.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Derivatives & analogs of Natural Compounds