4-[[4-[(2-methylpropan-2-yl)oxycarbonylcarbamoyl]quinolin-8-yl]amino]-4-oxobutanoic acid

C19H21N3O6 — CID 156826772

IUPAC4-[[4-[(2-methylpropan-2-yl)oxycarbonylcarbamoyl]quinolin-8-yl]amino]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)NC(=O)c1ccnc2c(NC(=O)CCC(=O)O)cccc12
InChIInChI=1S/C19H21N3O6/c1-19(2,3)28-18(27)22-17(26)12-9-10-20-16-11(12)5-4-6-13(16)21-14(23)7-8-15(24)25/h4-6,9-10H,7-8H2,1-3H3,(H,21,23)(H,24,25)(H,22,26,27)
InChIKeyHYHZRWQRLPZVHU-UHFFFAOYSA-N
MW387.39 g/mol
LogP2.70
Rot. Bonds5

About 4-[[4-[(2-methylpropan-2-yl)oxycarbonylcarbamoyl]quinolin-8-yl]amino]-4-oxobutanoic acid

4-[[4-[(2-methylpropan-2-yl)oxycarbonylcarbamoyl]quinolin-8-yl]amino]-4-oxobutanoic acid (PubChem CID 156826772) has the molecular formula C19H21N3O6 and a molecular weight of 387.39 g/mol. Its IUPAC name is 4-[[4-[(2-methylpropan-2-yl)oxycarbonylcarbamoyl]quinolin-8-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[4-[(2-methylpropan-2-yl)oxycarbonylcarbamoyl]quinolin-8-yl]amino]-4-oxobutanoic acid
PubChem CID156826772
Molecular FormulaC19H21N3O6
Molecular Weight387.39 g/mol
Exact Mass387.14
IUPAC Name4-[[4-[(2-methylpropan-2-yl)oxycarbonylcarbamoyl]quinolin-8-yl]amino]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)NC(=O)c1ccnc2c(NC(=O)CCC(=O)O)cccc12
InChIInChI=1S/C19H21N3O6/c1-19(2,3)28-18(27)22-17(26)12-9-10-20-16-11(12)5-4-6-13(16)21-14(23)7-8-15(24)25/h4-6,9-10H,7-8H2,1-3H3,(H,21,23)(H,24,25)(H,22,26,27)
InChIKeyHYHZRWQRLPZVHU-UHFFFAOYSA-N
XLogP2.70
TPSA134.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(2-methylpropan-2-yl)oxycarbonylcarbamoyl]quinolin-8-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[4-[(2-methylpropan-2-yl)oxycarbonylcarbamoyl]quinolin-8-yl]amino]-4-oxobutanoic acid (CID 156826772) is 4-[[4-[(2-methylpropan-2-yl)oxycarbonylcarbamoyl]quinolin-8-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[4-[(2-methylpropan-2-yl)oxycarbonylcarbamoyl]quinolin-8-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[4-[(2-methylpropan-2-yl)oxycarbonylcarbamoyl]quinolin-8-yl]amino]-4-oxobutanoic acid is CC(C)(C)OC(=O)NC(=O)c1ccnc2c(NC(=O)CCC(=O)O)cccc12.
What is the InChIKey of 4-[[4-[(2-methylpropan-2-yl)oxycarbonylcarbamoyl]quinolin-8-yl]amino]-4-oxobutanoic acid?
The InChIKey is HYHZRWQRLPZVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O6/c1-19(2,3)28-18(27)22-17(26)12-9-10-20-16-11(12)5-4-6-13(16)21-14(23)7-8-15(24)25/h4-6,9-10H,7-8H2,1-3H3,(H,21,23)(H,24,25)(H,22,26,27).
What are the key properties of 4-[[4-[(2-methylpropan-2-yl)oxycarbonylcarbamoyl]quinolin-8-yl]amino]-4-oxobutanoic acid?
4-[[4-[(2-methylpropan-2-yl)oxycarbonylcarbamoyl]quinolin-8-yl]amino]-4-oxobutanoic acid has a molecular weight of 387.39 g/mol, XLogP of 2.70, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(2-methylpropan-2-yl)oxycarbonylcarbamoyl]quinolin-8-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 156826772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).