3-[[2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl]-ethylamino]propanoic acid

C15H26N2O3 — CID 61009668

IUPAC3-[[2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl]-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)CC(=O)N(CC)C1=CCCCC1
InChIInChI=1S/C15H26N2O3/c1-3-16(11-10-15(19)20)12-14(18)17(4-2)13-8-6-5-7-9-13/h8H,3-7,9-12H2,1-2H3,(H,19,20)
InChIKeyQSPTYBJZFRGHJB-UHFFFAOYSA-N
MW282.38 g/mol
LogP2.09
Rot. Bonds8

About 3-[[2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl]-ethylamino]propanoic acid

3-[[2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl]-ethylamino]propanoic acid (PubChem CID 61009668) has the molecular formula C15H26N2O3 and a molecular weight of 282.38 g/mol. Its IUPAC name is 3-[[2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl]-ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl]-ethylamino]propanoic acid
PubChem CID61009668
Molecular FormulaC15H26N2O3
Molecular Weight282.38 g/mol
Exact Mass282.19
IUPAC Name3-[[2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl]-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)CC(=O)N(CC)C1=CCCCC1
InChIInChI=1S/C15H26N2O3/c1-3-16(11-10-15(19)20)12-14(18)17(4-2)13-8-6-5-7-9-13/h8H,3-7,9-12H2,1-2H3,(H,19,20)
InChIKeyQSPTYBJZFRGHJB-UHFFFAOYSA-N
XLogP2.09
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl]-ethylamino]propanoic acid?
The IUPAC name of 3-[[2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl]-ethylamino]propanoic acid (CID 61009668) is 3-[[2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl]-ethylamino]propanoic acid.
What is the SMILES notation for 3-[[2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl]-ethylamino]propanoic acid?
The canonical SMILES for 3-[[2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl]-ethylamino]propanoic acid is CCN(CCC(=O)O)CC(=O)N(CC)C1=CCCCC1.
What is the InChIKey of 3-[[2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl]-ethylamino]propanoic acid?
The InChIKey is QSPTYBJZFRGHJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O3/c1-3-16(11-10-15(19)20)12-14(18)17(4-2)13-8-6-5-7-9-13/h8H,3-7,9-12H2,1-2H3,(H,19,20).
What are the key properties of 3-[[2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl]-ethylamino]propanoic acid?
3-[[2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl]-ethylamino]propanoic acid has a molecular weight of 282.38 g/mol, XLogP of 2.09, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl]-ethylamino]propanoic acid is sourced from PubChem (CID 61009668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).