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

• ChemBase ID: 215017
• Molecular Formular: C19H21N3O7
• Molecular Mass: 403.38594
• Monoisotopic Mass: 403.13795003
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2)cccc1)CCC(=O)N[C@@H](C(=O)O)CCC(=O)O
• Canonical SMILES: OC(=O)CC[C@H](C(=O)O)NC(=O)CCN1C(=O)[C@H]2N(C1=O)Cc1c(C2)cccc1
• InChI: InChI=1S/C19H21N3O7/c23-15(20-13(18(27)28)5-6-16(24)25)7-8-21-17(26)14-9-11-3-1-2-4-12(11)10-22(14)19(21)29/h1-4,13-14H,5-10H2,(H,20,23)(H,24,25)(H,27,28)/t13-,14+/m1/s1
• InChIKey: QJRQWFWKHNGTLP-KGLIPLIRSA-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}pentanedioic acid
• IUPAC Traditional name: (2R)-2-{3-[(10aS)-1,3-dioxo-5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl]propanamido}pentanedioic acid

Database IDs

• PubChem SID: 164270927
• PubChem CID: 7097123

CALCULATED PROPERTIES

• Acid pKa: 3.2053604
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -3.7994597
• LogD (pH = 7.4): -6.7097645
• Log P: -0.20122409
• Molar Refractivity: 97.3788 cm^3
• Polarizability: 37.682224 Å^3
• Polar Surface Area: 144.32 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds