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

• ChemBase ID: 215921
• Molecular Formular: C19H26N4O6
• Molecular Mass: 406.43294
• Monoisotopic Mass: 406.18523457
• SMILES: N1(C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(O)C)CC(C)C)c2c(NC(=O)C1)cccc2
• Canonical SMILES: CC(C[C@@H](C(=O)N[C@H](C(=O)O)C(O)C)NC(=O)N1CC(=O)Nc2c1cccc2)C
• InChI: InChI=1S/C19H26N4O6/c1-10(2)8-13(17(26)22-16(11(3)24)18(27)28)21-19(29)23-9-15(25)20-12-6-4-5-7-14(12)23/h4-7,10-11,13,16,24H,8-9H2,1-3H3,(H,20,25)(H,21,29)(H,22,26)(H,27,28)/t11?,13-,16-/m0/s1
• InChIKey: MWNYXLWNBXBDPZ-DKGPUHFJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271831
• PubChem CID: 16406430

CALCULATED PROPERTIES

• Acid pKa: 3.6262383
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -1.8318441
• LogD (pH = 7.4): -3.295514
• Log P: 0.03819594
• Molar Refractivity: 103.4262 cm^3
• Polarizability: 39.558266 Å^3
• Polar Surface Area: 148.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds