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

• ChemBase ID: 215258
• Molecular Formular: C20H25N3O5
• Molecular Mass: 387.4296
• Monoisotopic Mass: 387.17942092
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2)cccc1)CCC(=O)N[C@H](C(=O)O)CC(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)O)NC(=O)CCN1C(=O)[C@H]2N(C1=O)Cc1c(C2)cccc1)C
• InChI: InChI=1S/C20H25N3O5/c1-12(2)9-15(19(26)27)21-17(24)7-8-22-18(25)16-10-13-5-3-4-6-14(13)11-23(16)20(22)28/h3-6,12,15-16H,7-11H2,1-2H3,(H,21,24)(H,26,27)/t15-,16-/m0/s1
• InChIKey: GQSXRBLWEBFBER-HOTGVXAUSA-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}-4-methylpentanoic acid
• IUPAC Traditional name: (2S)-2-{3-[(10aS)-1,3-dioxo-5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl]propanamido}-4-methylpentanoic acid

Database IDs

• PubChem SID: 164271168
• PubChem CID: 7097199

CALCULATED PROPERTIES

• Acid pKa: 3.5949798
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.49416617
• LogD (pH = 7.4): -1.9387488
• Log P: 1.4060367
• Molar Refractivity: 100.262 cm^3
• Polarizability: 38.86659 Å^3
• Polar Surface Area: 107.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds