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

• ChemBase ID: 215297
• Molecular Formular: C20H25N3O5
• Molecular Mass: 387.4296
• Monoisotopic Mass: 387.17942092
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2)cccc1)CCCCCC(=O)N[C@@H](C(=O)O)C
• Canonical SMILES: O=C(N[C@@H](C(=O)O)C)CCCCCN1C(=O)[C@H]2N(C1=O)Cc1c(C2)cccc1
• InChI: InChI=1S/C20H25N3O5/c1-13(19(26)27)21-17(24)9-3-2-6-10-22-18(25)16-11-14-7-4-5-8-15(14)12-23(16)20(22)28/h4-5,7-8,13,16H,2-3,6,9-12H2,1H3,(H,21,24)(H,26,27)/t13-,16+/m1/s1
• InChIKey: CMIUIQBJLSGJOM-CJNGLKHVSA-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}propanoic acid
• IUPAC Traditional name: (2R)-2-{6-[(10aS)-1,3-dioxo-5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl]hexanamido}propanoic acid

Database IDs

• PubChem SID: 164271207
• PubChem CID: 7097218

CALCULATED PROPERTIES

• Acid pKa: 4.0946436
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.08913745
• LogD (pH = 7.4): -1.7725772
• Log P: 1.3297251
• Molar Refractivity: 100.5454 cm^3
• Polarizability: 38.86659 Å^3
• Polar Surface Area: 107.02 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds