3-[[1-(cyanomethyl)-2-oxoquinolin-6-yl]-ethylamino]propanoic acid

C16H17N3O3 — CID 117099700

IUPAC3-[[1-(cyanomethyl)-2-oxoquinolin-6-yl]-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)c1ccc2c(ccc(=O)n2CC#N)c1
InChIInChI=1S/C16H17N3O3/c1-2-18(9-7-16(21)22)13-4-5-14-12(11-13)3-6-15(20)19(14)10-8-17/h3-6,11H,2,7,9-10H2,1H3,(H,21,22)
InChIKeySNEIUMZRNWNSJR-UHFFFAOYSA-N
MW299.33 g/mol
LogP1.83
Rot. Bonds6

About 3-[[1-(cyanomethyl)-2-oxoquinolin-6-yl]-ethylamino]propanoic acid

3-[[1-(cyanomethyl)-2-oxoquinolin-6-yl]-ethylamino]propanoic acid (PubChem CID 117099700) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is 3-[[1-(cyanomethyl)-2-oxoquinolin-6-yl]-ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[[1-(cyanomethyl)-2-oxoquinolin-6-yl]-ethylamino]propanoic acid
PubChem CID117099700
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC Name3-[[1-(cyanomethyl)-2-oxoquinolin-6-yl]-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)c1ccc2c(ccc(=O)n2CC#N)c1
InChIInChI=1S/C16H17N3O3/c1-2-18(9-7-16(21)22)13-4-5-14-12(11-13)3-6-15(20)19(14)10-8-17/h3-6,11H,2,7,9-10H2,1H3,(H,21,22)
InChIKeySNEIUMZRNWNSJR-UHFFFAOYSA-N
XLogP1.83
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(cyanomethyl)-2-oxoquinolin-6-yl]-ethylamino]propanoic acid?
The IUPAC name of 3-[[1-(cyanomethyl)-2-oxoquinolin-6-yl]-ethylamino]propanoic acid (CID 117099700) is 3-[[1-(cyanomethyl)-2-oxoquinolin-6-yl]-ethylamino]propanoic acid.
What is the SMILES notation for 3-[[1-(cyanomethyl)-2-oxoquinolin-6-yl]-ethylamino]propanoic acid?
The canonical SMILES for 3-[[1-(cyanomethyl)-2-oxoquinolin-6-yl]-ethylamino]propanoic acid is CCN(CCC(=O)O)c1ccc2c(ccc(=O)n2CC#N)c1.
What is the InChIKey of 3-[[1-(cyanomethyl)-2-oxoquinolin-6-yl]-ethylamino]propanoic acid?
The InChIKey is SNEIUMZRNWNSJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3/c1-2-18(9-7-16(21)22)13-4-5-14-12(11-13)3-6-15(20)19(14)10-8-17/h3-6,11H,2,7,9-10H2,1H3,(H,21,22).
What are the key properties of 3-[[1-(cyanomethyl)-2-oxoquinolin-6-yl]-ethylamino]propanoic acid?
3-[[1-(cyanomethyl)-2-oxoquinolin-6-yl]-ethylamino]propanoic acid has a molecular weight of 299.33 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(cyanomethyl)-2-oxoquinolin-6-yl]-ethylamino]propanoic acid is sourced from PubChem (CID 117099700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).