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

• ChemBase ID: 215747
• Molecular Formular: C17H19N3O6
• Molecular Mass: 361.34926
• Monoisotopic Mass: 361.12738534
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2)cccc1)CCC(=O)N[C@H](C(=O)O)CO
• Canonical SMILES: OC[C@@H](C(=O)O)NC(=O)CCN1C(=O)[C@H]2N(C1=O)Cc1c(C2)cccc1
• InChI: InChI=1S/C17H19N3O6/c21-9-12(16(24)25)18-14(22)5-6-19-15(23)13-7-10-3-1-2-4-11(10)8-20(13)17(19)26/h1-4,12-13,21H,5-9H2,(H,18,22)(H,24,25)/t12-,13-/m0/s1
• InChIKey: GPPBXIOBJIRKLT-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271657
• PubChem CID: 7097356

CALCULATED PROPERTIES

• Acid pKa: 3.2412663
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.1334257
• LogD (pH = 7.4): -4.3328795
• Log P: -0.89498335
• Molar Refractivity: 88.1321 cm^3
• Polarizability: 34.061806 Å^3
• Polar Surface Area: 127.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds