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

• ChemBase ID: 216571
• Molecular Formular: C22H30N4O5
• Molecular Mass: 430.4974
• Monoisotopic Mass: 430.22162008
• SMILES: N1(C(=O)N[C@H](C(=O)N2[C@H](C(=O)O)CCC2)C(C)C)[C@H](C(=O)Nc2c1cccc2)C(C)C
• Canonical SMILES: CC([C@@H](C(=O)N1CCC[C@H]1C(=O)O)NC(=O)N1[C@@H](C(C)C)C(=O)Nc2c1cccc2)C
• InChI: InChI=1S/C22H30N4O5/c1-12(2)17(20(28)25-11-7-10-16(25)21(29)30)24-22(31)26-15-9-6-5-8-14(15)23-19(27)18(26)13(3)4/h5-6,8-9,12-13,16-18H,7,10-11H2,1-4H3,(H,23,27)(H,24,31)(H,29,30)/t16-,17-,18-/m0/s1
• InChIKey: MKGAFIGIUOMEDF-BZSNNMDCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[(2S)-3-methyl-2-{[(2S)-3-oxo-2-(propan-2-yl)-1,2,3,4-tetrahydroquinoxaline-1-carbonyl]amino}butanoyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-[(2S)-2-[(2S)-2-isopropyl-3-oxo-2,4-dihydroquinoxaline-1-carbonylamino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid

Database IDs

• PubChem SID: 164272481
• PubChem CID: 16406858

CALCULATED PROPERTIES

• Acid pKa: 3.5675702
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.10421331
• LogD (pH = 7.4): -1.3232495
• Log P: 2.0308409
• Molar Refractivity: 113.9643 cm^3
• Polarizability: 43.66341 Å^3
• Polar Surface Area: 119.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds