3-[acetyl-(1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl)amino]-3-oxopropanoic acid

C22H22N2O5 — CID 10340592

IUPAC3-[acetyl-(1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl)amino]-3-oxopropanoic acid
SMILESCC(=O)N(C(=O)CC(=O)O)C1CC(C)N(C(=O)c2ccccc2)c2ccccc21
InChIInChI=1S/C22H22N2O5/c1-14-12-19(24(15(2)25)20(26)13-21(27)28)17-10-6-7-11-18(17)23(14)22(29)16-8-4-3-5-9-16/h3-11,14,19H,12-13H2,1-2H3,(H,27,28)
InChIKeyPFYFGDBUXHIJIC-UHFFFAOYSA-N
MW394.43 g/mol
LogP3.02
Rot. Bonds4

About 3-[acetyl-(1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl)amino]-3-oxopropanoic acid

3-[acetyl-(1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl)amino]-3-oxopropanoic acid (PubChem CID 10340592) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is 3-[acetyl-(1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl)amino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[acetyl-(1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl)amino]-3-oxopropanoic acid
PubChem CID10340592
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Name3-[acetyl-(1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl)amino]-3-oxopropanoic acid
SMILESCC(=O)N(C(=O)CC(=O)O)C1CC(C)N(C(=O)c2ccccc2)c2ccccc21
InChIInChI=1S/C22H22N2O5/c1-14-12-19(24(15(2)25)20(26)13-21(27)28)17-10-6-7-11-18(17)23(14)22(29)16-8-4-3-5-9-16/h3-11,14,19H,12-13H2,1-2H3,(H,27,28)
InChIKeyPFYFGDBUXHIJIC-UHFFFAOYSA-N
XLogP3.02
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[acetyl-(1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl)amino]-3-oxopropanoic acid?
The IUPAC name of 3-[acetyl-(1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl)amino]-3-oxopropanoic acid (CID 10340592) is 3-[acetyl-(1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl)amino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[acetyl-(1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl)amino]-3-oxopropanoic acid?
The canonical SMILES for 3-[acetyl-(1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl)amino]-3-oxopropanoic acid is CC(=O)N(C(=O)CC(=O)O)C1CC(C)N(C(=O)c2ccccc2)c2ccccc21.
What is the InChIKey of 3-[acetyl-(1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl)amino]-3-oxopropanoic acid?
The InChIKey is PFYFGDBUXHIJIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-14-12-19(24(15(2)25)20(26)13-21(27)28)17-10-6-7-11-18(17)23(14)22(29)16-8-4-3-5-9-16/h3-11,14,19H,12-13H2,1-2H3,(H,27,28).
What are the key properties of 3-[acetyl-(1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl)amino]-3-oxopropanoic acid?
3-[acetyl-(1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl)amino]-3-oxopropanoic acid has a molecular weight of 394.43 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[acetyl-(1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl)amino]-3-oxopropanoic acid is sourced from PubChem (CID 10340592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).