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

• ChemBase ID: 215044
• Molecular Formular: C17H19N3O5
• Molecular Mass: 345.34986
• Monoisotopic Mass: 345.13247072
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2)cccc1)CCC(=O)N[C@H](C(=O)O)C
• Canonical SMILES: O=C(N[C@H](C(=O)O)C)CCN1C(=O)[C@H]2N(C1=O)Cc1c(C2)cccc1
• InChI: InChI=1S/C17H19N3O5/c1-10(16(23)24)18-14(21)6-7-19-15(22)13-8-11-4-2-3-5-12(11)9-20(13)17(19)25/h2-5,10,13H,6-9H2,1H3,(H,18,21)(H,23,24)/t10-,13-/m0/s1
• InChIKey: ZKWGPPHBRBXHIT-GWCFXTLKSA-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}propanoic acid
• IUPAC Traditional name: (2S)-2-{3-[(10aS)-1,3-dioxo-5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl]propanamido}propanoic acid

Database IDs

• PubChem SID: 164270954
• PubChem CID: 7097130

CALCULATED PROPERTIES

• Acid pKa: 3.36267
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.9713019
• LogD (pH = 7.4): -3.260126
• Log P: 0.15192662
• Molar Refractivity: 86.5884 cm^3
• Polarizability: 33.38328 Å^3
• Polar Surface Area: 107.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds