3-[(1-ethyl-2-oxoquinolin-6-yl)-methylamino]propanoic acid

C15H18N2O3 — CID 117099687

IUPAC3-[(1-ethyl-2-oxoquinolin-6-yl)-methylamino]propanoic acid
SMILESCCn1c(=O)ccc2cc(N(C)CCC(=O)O)ccc21
InChIInChI=1S/C15H18N2O3/c1-3-17-13-6-5-12(16(2)9-8-15(19)20)10-11(13)4-7-14(17)18/h4-7,10H,3,8-9H2,1-2H3,(H,19,20)
InChIKeyBBVFPOCZWVNHAR-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.93
Rot. Bonds5

About 3-[(1-ethyl-2-oxoquinolin-6-yl)-methylamino]propanoic acid

3-[(1-ethyl-2-oxoquinolin-6-yl)-methylamino]propanoic acid (PubChem CID 117099687) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 3-[(1-ethyl-2-oxoquinolin-6-yl)-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(1-ethyl-2-oxoquinolin-6-yl)-methylamino]propanoic acid
PubChem CID117099687
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name3-[(1-ethyl-2-oxoquinolin-6-yl)-methylamino]propanoic acid
SMILESCCn1c(=O)ccc2cc(N(C)CCC(=O)O)ccc21
InChIInChI=1S/C15H18N2O3/c1-3-17-13-6-5-12(16(2)9-8-15(19)20)10-11(13)4-7-14(17)18/h4-7,10H,3,8-9H2,1-2H3,(H,19,20)
InChIKeyBBVFPOCZWVNHAR-UHFFFAOYSA-N
XLogP1.93
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-ethyl-2-oxoquinolin-6-yl)-methylamino]propanoic acid?
The IUPAC name of 3-[(1-ethyl-2-oxoquinolin-6-yl)-methylamino]propanoic acid (CID 117099687) is 3-[(1-ethyl-2-oxoquinolin-6-yl)-methylamino]propanoic acid.
What is the SMILES notation for 3-[(1-ethyl-2-oxoquinolin-6-yl)-methylamino]propanoic acid?
The canonical SMILES for 3-[(1-ethyl-2-oxoquinolin-6-yl)-methylamino]propanoic acid is CCn1c(=O)ccc2cc(N(C)CCC(=O)O)ccc21.
What is the InChIKey of 3-[(1-ethyl-2-oxoquinolin-6-yl)-methylamino]propanoic acid?
The InChIKey is BBVFPOCZWVNHAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-3-17-13-6-5-12(16(2)9-8-15(19)20)10-11(13)4-7-14(17)18/h4-7,10H,3,8-9H2,1-2H3,(H,19,20).
What are the key properties of 3-[(1-ethyl-2-oxoquinolin-6-yl)-methylamino]propanoic acid?
3-[(1-ethyl-2-oxoquinolin-6-yl)-methylamino]propanoic acid has a molecular weight of 274.32 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-ethyl-2-oxoquinolin-6-yl)-methylamino]propanoic acid is sourced from PubChem (CID 117099687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).