(2R)-2-{6-[(10aS)-1,3-dioxo-1H,2H,3H,5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl]hexanamido}-3-hydroxybutanoic acid

• ChemBase ID: 214864
• Molecular Formular: C21H27N3O6
• Molecular Mass: 417.45558
• Monoisotopic Mass: 417.1899856
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2)cccc1)CCCCCC(=O)N[C@@H](C(=O)O)C(O)C
• Canonical SMILES: O=C(N[C@@H](C(=O)O)C(O)C)CCCCCN1C(=O)[C@H]2N(C1=O)Cc1c(C2)cccc1
• InChI: InChI=1S/C21H27N3O6/c1-13(25)18(20(28)29)22-17(26)9-3-2-6-10-23-19(27)16-11-14-7-4-5-8-15(14)12-24(16)21(23)30/h4-5,7-8,13,16,18,25H,2-3,6,9-12H2,1H3,(H,22,26)(H,28,29)/t13?,16-,18+/m0/s1
• InChIKey: SIZFOSKVBBHSCF-VQGXLBNPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{6-[(10aS)-1,3-dioxo-1H,2H,3H,5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl]hexanamido}-3-hydroxybutanoic acid
• IUPAC Traditional name: (2R)-2-{6-[(10aS)-1,3-dioxo-5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl]hexanamido}-3-hydroxybutanoic acid

Database IDs

• PubChem SID: 164270774
• PubChem CID: 16405532

CALCULATED PROPERTIES

• Acid pKa: 3.953626
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.85467833
• LogD (pH = 7.4): -2.485681
• Log P: 0.69939023
• Molar Refractivity: 106.5079 cm^3
• Polarizability: 41.3607 Å^3
• Polar Surface Area: 127.25 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds