2-[[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]-propylamino]acetic acid

C16H28N2O3 — CID 61008209

IUPAC2-[[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]-propylamino]acetic acid
SMILESCCCN(CC(=O)O)CC(=O)N1CCCC2CCCCC21
InChIInChI=1S/C16H28N2O3/c1-2-9-17(12-16(20)21)11-15(19)18-10-5-7-13-6-3-4-8-14(13)18/h13-14H,2-12H2,1H3,(H,20,21)
InChIKeySIHJYEGEWVKECX-UHFFFAOYSA-N
MW296.41 g/mol
LogP1.96
Rot. Bonds6

About 2-[[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]-propylamino]acetic acid

2-[[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]-propylamino]acetic acid (PubChem CID 61008209) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is 2-[[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]-propylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]-propylamino]acetic acid
PubChem CID61008209
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Name2-[[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]-propylamino]acetic acid
SMILESCCCN(CC(=O)O)CC(=O)N1CCCC2CCCCC21
InChIInChI=1S/C16H28N2O3/c1-2-9-17(12-16(20)21)11-15(19)18-10-5-7-13-6-3-4-8-14(13)18/h13-14H,2-12H2,1H3,(H,20,21)
InChIKeySIHJYEGEWVKECX-UHFFFAOYSA-N
XLogP1.96
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]-propylamino]acetic acid with MolForge

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Related Compounds

(2S)-1-[2-[carboxymethyl(propyl)amino]acetyl]pyrrolidine-2-carboxylic acid
CID 70464697
2-[[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-methylamino]acetic acid
CID 124678250
2-[[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]-cyclopropylamino]acetic acid
CID 60834199
2-[[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]-(2-methoxyethyl)amino]-N,N-dimethylacetamide
CID 60503720
2-[2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonyl(methyl)amino]acetic acid
CID 65319995
2-(dipropylamino)-1-(2-methylpiperidin-1-yl)ethanone
CID 86910557
1,4-bis(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)butane-1,4-dione
CID 66795041
2-[[2-(azocan-1-yl)-2-oxoethyl]-propylamino]acetic acid
CID 61006933
2-(dipropylamino)-1-(2-ethylpiperidin-1-yl)ethanone
CID 86910548
(2S)-2-[[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]amino]pentanoic acid
CID 124670441
5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-oxopentanoic acid
CID 43406528
4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2,2-diethyl-4-oxobutanoic acid
CID 102725623

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]-propylamino]acetic acid?
The IUPAC name of 2-[[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]-propylamino]acetic acid (CID 61008209) is 2-[[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]-propylamino]acetic acid.
What is the SMILES notation for 2-[[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]-propylamino]acetic acid?
The canonical SMILES for 2-[[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]-propylamino]acetic acid is CCCN(CC(=O)O)CC(=O)N1CCCC2CCCCC21.
What is the InChIKey of 2-[[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]-propylamino]acetic acid?
The InChIKey is SIHJYEGEWVKECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O3/c1-2-9-17(12-16(20)21)11-15(19)18-10-5-7-13-6-3-4-8-14(13)18/h13-14H,2-12H2,1H3,(H,20,21).
What are the key properties of 2-[[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]-propylamino]acetic acid?
2-[[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]-propylamino]acetic acid has a molecular weight of 296.41 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]-propylamino]acetic acid is sourced from PubChem (CID 61008209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).