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

• ChemBase ID: 216012
• Molecular Formular: C20H26N4O7
• Molecular Mass: 434.44304
• Monoisotopic Mass: 434.18014919
• SMILES: N1(C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCC(=O)O)C(CC)C)c2c(NC(=O)C1)cccc2
• Canonical SMILES: CCC([C@@H](C(=O)N[C@H](C(=O)O)CCC(=O)O)NC(=O)N1CC(=O)Nc2c1cccc2)C
• InChI: InChI=1S/C20H26N4O7/c1-3-11(2)17(18(28)22-13(19(29)30)8-9-16(26)27)23-20(31)24-10-15(25)21-12-6-4-5-7-14(12)24/h4-7,11,13,17H,3,8-10H2,1-2H3,(H,21,25)(H,22,28)(H,23,31)(H,26,27)(H,29,30)/t11?,13-,17-/m0/s1
• InChIKey: FOYFLALCUWRAIR-ORDNVLEOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271922
• PubChem CID: 16406492

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 3.4274745
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -2.9745162
• LogD (pH = 7.4): -6.0655355
• Log P: 0.3933339
• Molar Refractivity: 108.1771 cm^3
• Polarizability: 41.35266 Å^3
• Polar Surface Area: 165.14 Å^2
• Rotatable Bonds: 9

PROPERTIES

Product Information

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