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

• ChemBase ID: 215059
• 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)C(CC)C
• Canonical SMILES: CCC([C@@H](C(=O)O)NC(=O)CCN1C(=O)[C@H]2N(C1=O)Cc1c(C2)cccc1)C
• InChI: InChI=1S/C20H25N3O5/c1-3-12(2)17(19(26)27)21-16(24)8-9-22-18(25)15-10-13-6-4-5-7-14(13)11-23(15)20(22)28/h4-7,12,15,17H,3,8-11H2,1-2H3,(H,21,24)(H,26,27)/t12?,15-,17-/m0/s1
• InChIKey: XJTSJQPZGPWPLA-GQHGFMKCSA-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-methylpentanoic acid
• IUPAC Traditional name: (2S)-2-{3-[(10aS)-1,3-dioxo-5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl]propanamido}-3-methylpentanoic acid

Database IDs

• PubChem SID: 164270969
• PubChem CID: 16405703

CALCULATED PROPERTIES

• Acid pKa: 3.591284
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.41977954
• LogD (pH = 7.4): -1.8620725
• Log P: 1.4839906
• Molar Refractivity: 100.185 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