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

• ChemBase ID: 215009
• Molecular Formular: C18H19N3O7
• Molecular Mass: 389.35936
• Monoisotopic Mass: 389.12229996
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2)cccc1)CCC(=O)N[C@H](CC(=O)O)C(=O)O
• Canonical SMILES: O=C(N[C@@H](C(=O)O)CC(=O)O)CCN1C(=O)[C@H]2N(C1=O)Cc1c(C2)cccc1
• InChI: InChI=1S/C18H19N3O7/c22-14(19-12(17(26)27)8-15(23)24)5-6-20-16(25)13-7-10-3-1-2-4-11(10)9-21(13)18(20)28/h1-4,12-13H,5-9H2,(H,19,22)(H,23,24)(H,26,27)/t12-,13+/m1/s1
• InChIKey: APSHMGJODIVGBT-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270919
• PubChem CID: 7097121

CALCULATED PROPERTIES

• Acid pKa: 3.1814294
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -3.3845112
• LogD (pH = 7.4): -6.29206
• Log P: -0.4898853
• Molar Refractivity: 92.6238 cm^3
• Polarizability: 35.86402 Å^3
• Polar Surface Area: 144.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds