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

• ChemBase ID: 215162
• Molecular Formular: C20H25N3O6
• Molecular Mass: 403.429
• Monoisotopic Mass: 403.17433554
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2)cccc1)CCCCCC(=O)N[C@H](C(=O)O)CO
• Canonical SMILES: OC[C@@H](C(=O)O)NC(=O)CCCCCN1C(=O)[C@H]2N(C1=O)Cc1c(C2)cccc1
• InChI: InChI=1S/C20H25N3O6/c24-12-15(19(27)28)21-17(25)8-2-1-5-9-22-18(26)16-10-13-6-3-4-7-14(13)11-23(16)20(22)29/h3-4,6-7,15-16,24H,1-2,5,8-12H2,(H,21,25)(H,27,28)/t15-,16-/m0/s1
• InChIKey: WJIHUAXQFYVNPZ-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271072
• PubChem CID: 7097164

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 3.8827007
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.339568
• LogD (pH = 7.4): -2.939633
• Log P: 0.2828152
• Molar Refractivity: 102.0891 cm^3
• Polarizability: 39.53347 Å^3
• Polar Surface Area: 127.25 Å^2
• Rotatable Bonds: 9

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds