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

• ChemBase ID: 216013
• 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)CC(C)C)CC(C)C)c2c(NC(=O)C1)cccc2
• Canonical SMILES: CC(C[C@@H](C(=O)N[C@H](C(=O)O)CC(C)C)NC(=O)N1CC(=O)Nc2c1cccc2)C
• InChI: InChI=1S/C21H30N4O5/c1-12(2)9-15(19(27)23-16(20(28)29)10-13(3)4)24-21(30)25-11-18(26)22-14-7-5-6-8-17(14)25/h5-8,12-13,15-16H,9-11H2,1-4H3,(H,22,26)(H,23,27)(H,24,30)(H,28,29)/t15-,16-/m0/s1
• InChIKey: IMKGFTHKFBVVAQ-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271923
• PubChem CID: 7097599

CALCULATED PROPERTIES

• Acid pKa: 3.8613653
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.27968717
• LogD (pH = 7.4): -1.3104869
• Log P: 1.922641
• Molar Refractivity: 111.1373 cm^3
• Polarizability: 42.54744 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