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

C17H22N2O5 — CID 119191038

IUPAC3-[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)c1cc2c([nH]c1=O)CC(C)(C)CC2=O
InChIInChI=1S/C17H22N2O5/c1-4-19(6-5-14(21)22)16(24)11-7-10-12(18-15(11)23)8-17(2,3)9-13(10)20/h7H,4-6,8-9H2,1-3H3,(H,18,23)(H,21,22)
InChIKeyHFNIGJBDTXAMFH-UHFFFAOYSA-N
MW334.37 g/mol
LogP1.47
Rot. Bonds5

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

3-[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)-ethylamino]propanoic acid (PubChem CID 119191038) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is 3-[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)-ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)-ethylamino]propanoic acid
PubChem CID119191038
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Name3-[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)c1cc2c([nH]c1=O)CC(C)(C)CC2=O
InChIInChI=1S/C17H22N2O5/c1-4-19(6-5-14(21)22)16(24)11-7-10-12(18-15(11)23)8-17(2,3)9-13(10)20/h7H,4-6,8-9H2,1-3H3,(H,18,23)(H,21,22)
InChIKeyHFNIGJBDTXAMFH-UHFFFAOYSA-N
XLogP1.47
TPSA107.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)-ethylamino]propanoic acid?
The IUPAC name of 3-[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)-ethylamino]propanoic acid (CID 119191038) is 3-[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)-ethylamino]propanoic acid.
What is the SMILES notation for 3-[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)-ethylamino]propanoic acid?
The canonical SMILES for 3-[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)-ethylamino]propanoic acid is CCN(CCC(=O)O)C(=O)c1cc2c([nH]c1=O)CC(C)(C)CC2=O.
What is the InChIKey of 3-[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)-ethylamino]propanoic acid?
The InChIKey is HFNIGJBDTXAMFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O5/c1-4-19(6-5-14(21)22)16(24)11-7-10-12(18-15(11)23)8-17(2,3)9-13(10)20/h7H,4-6,8-9H2,1-3H3,(H,18,23)(H,21,22).
What are the key properties of 3-[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)-ethylamino]propanoic acid?
3-[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)-ethylamino]propanoic acid has a molecular weight of 334.37 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)-ethylamino]propanoic acid is sourced from PubChem (CID 119191038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).