3-[4-[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)amino]phenyl]propanoic acid

C21H22N2O5 — CID 119252215

About 3-[4-[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)amino]phenyl]propanoic acid

3-[4-[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)amino]phenyl]propanoic acid (PubChem CID 119252215) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is 3-[4-[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)amino]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)amino]phenyl]propanoic acid
• PubChem CID: 119252215
• Molecular Formula: C21H22N2O5
• Molecular Weight: 382.42 g/mol
• Exact Mass: 382.15
• IUPAC Name: 3-[4-[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)amino]phenyl]propanoic acid
• SMILES: CC1(C)CC(=O)c2cc(C(=O)Nc3ccc(CCC(=O)O)cc3)c(=O)[nH]c2C1
• InChI: InChI=1S/C21H22N2O5/c1-21(2)10-16-14(17(24)11-21)9-15(20(28)23-16)19(27)22-13-6-3-12(4-7-13)5-8-18(25)26/h3-4,6-7,9H,5,8,10-11H2,1-2H3,(H,22,27)(H,23,28)(H,25,26)
• InChIKey: NDWHZTQOPUKFRF-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 116.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.42
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)amino]phenyl]propanoic acid?

The IUPAC name of 3-[4-[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)amino]phenyl]propanoic acid (CID 119252215) is 3-[4-[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)amino]phenyl]propanoic acid.

What is the SMILES notation for 3-[4-[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)amino]phenyl]propanoic acid?

The canonical SMILES for 3-[4-[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)amino]phenyl]propanoic acid is CC1(C)CC(=O)c2cc(C(=O)Nc3ccc(CCC(=O)O)cc3)c(=O)[nH]c2C1.

What is the InChIKey of 3-[4-[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)amino]phenyl]propanoic acid?

The InChIKey is NDWHZTQOPUKFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-21(2)10-16-14(17(24)11-21)9-15(20(28)23-16)19(27)22-13-6-3-12(4-7-13)5-8-18(25)26/h3-4,6-7,9H,5,8,10-11H2,1-2H3,(H,22,27)(H,23,28)(H,25,26).

What are the key properties of 3-[4-[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)amino]phenyl]propanoic acid?

3-[4-[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)amino]phenyl]propanoic acid has a molecular weight of 382.42 g/mol, XLogP of 2.80, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)amino]phenyl]propanoic acid is sourced from PubChem (CID 119252215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).