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

• ChemBase ID: 215176
• Molecular Formular: C19H23N3O5
• Molecular Mass: 373.40302
• Monoisotopic Mass: 373.16377085
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2)cccc1)CCC(=O)N[C@@H](C(=O)O)C(C)C
• Canonical SMILES: O=C(N[C@@H](C(=O)O)C(C)C)CCN1C(=O)[C@H]2N(C1=O)Cc1c(C2)cccc1
• InChI: InChI=1S/C19H23N3O5/c1-11(2)16(18(25)26)20-15(23)7-8-21-17(24)14-9-12-5-3-4-6-13(12)10-22(14)19(21)27/h3-6,11,14,16H,7-10H2,1-2H3,(H,20,23)(H,25,26)/t14-,16+/m0/s1
• InChIKey: BJDWTUXTWLWGOI-GOEBONIOSA-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}-3-methylbutanoic acid
• IUPAC Traditional name: (2R)-2-{3-[(10aS)-1,3-dioxo-5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl]propanamido}-3-methylbutanoic acid

Database IDs

• PubChem SID: 164271086
• PubChem CID: 7097175

CALCULATED PROPERTIES

• Acid pKa: 3.5201092
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.9329181
• LogD (pH = 7.4): -2.329862
• Log P: 1.0394218
• Molar Refractivity: 95.584 cm^3
• Polarizability: 37.037262 Å^3
• Polar Surface Area: 107.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds