(2R)-2-{3-[(10aS)-1,3-dioxo-1H,2H,3H,5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl]propanamido}-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 214886
• Molecular Formular: C19H23N3O5S
• Molecular Mass: 405.46802
• Monoisotopic Mass: 405.13584185
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2)cccc1)CCC(=O)N[C@@H](C(=O)O)CCSC
• Canonical SMILES: CSCC[C@H](C(=O)O)NC(=O)CCN1C(=O)[C@H]2N(C1=O)Cc1c(C2)cccc1
• InChI: InChI=1S/C19H23N3O5S/c1-28-9-7-14(18(25)26)20-16(23)6-8-21-17(24)15-10-12-4-2-3-5-13(12)11-22(15)19(21)27/h2-5,14-15H,6-11H2,1H3,(H,20,23)(H,25,26)/t14-,15+/m1/s1
• InChIKey: IXIQDHNIVFMVMX-CABCVRRESA-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}-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: (2R)-2-{3-[(10aS)-1,3-dioxo-5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl]propanamido}-4-(methylsulfanyl)butanoic acid

Database IDs

• PubChem SID: 164270796
• PubChem CID: 7097068

CALCULATED PROPERTIES

• Acid pKa: 3.5082345
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.180405
• LogD (pH = 7.4): -2.5695558
• Log P: 0.803355
• Molar Refractivity: 103.6771 cm^3
• Polarizability: 40.102024 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