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

C15H25NO3S — CID 66138921

IUPAC3-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylbutanoic acid
SMILESCC(CC(=O)O)SCC(=O)N1CCCC2CCCCC21
InChIInChI=1S/C15H25NO3S/c1-11(9-15(18)19)20-10-14(17)16-8-4-6-12-5-2-3-7-13(12)16/h11-13H,2-10H2,1H3,(H,18,19)
InChIKeyYJCYFHYMTVZMON-UHFFFAOYSA-N
MW299.44 g/mol
LogP2.76
Rot. Bonds5

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

3-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylbutanoic acid (PubChem CID 66138921) has the molecular formula C15H25NO3S and a molecular weight of 299.44 g/mol. Its IUPAC name is 3-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name3-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylbutanoic acid
PubChem CID66138921
Molecular FormulaC15H25NO3S
Molecular Weight299.44 g/mol
Exact Mass299.16
IUPAC Name3-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylbutanoic acid
SMILESCC(CC(=O)O)SCC(=O)N1CCCC2CCCCC21
InChIInChI=1S/C15H25NO3S/c1-11(9-15(18)19)20-10-14(17)16-8-4-6-12-5-2-3-7-13(12)16/h11-13H,2-10H2,1H3,(H,18,19)
InChIKeyYJCYFHYMTVZMON-UHFFFAOYSA-N
XLogP2.76
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-2-methylpropanoic acid
CID 64914525
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-aminobutan-1-one
CID 60837184
1,4-bis(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)butane-1,4-dione
CID 66795041
1-[(8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethanone
CID 68573047
1-(2-cyclopentylpyrrolidin-1-yl)-3-(ethylamino)butan-1-one
CID 62831470
5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-oxopentanoic acid
CID 43406528
2-[[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-methylamino]acetic acid
CID 124678250
1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4-amino-3-methylbutan-1-one
CID 81080546
1-(2-cyclohexylpyrrolidin-1-yl)-3-(ethylamino)butan-1-one
CID 62837080
4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 102725627
2-amino-1-(2-cyclohexylpyrrolidin-1-yl)ethanone
CID 60946954
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-aminopentan-1-one;hydrochloride
CID 120559170

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylbutanoic acid?
The IUPAC name of 3-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylbutanoic acid (CID 66138921) is 3-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylbutanoic acid.
What is the SMILES notation for 3-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylbutanoic acid?
The canonical SMILES for 3-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylbutanoic acid is CC(CC(=O)O)SCC(=O)N1CCCC2CCCCC21.
What is the InChIKey of 3-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylbutanoic acid?
The InChIKey is YJCYFHYMTVZMON-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO3S/c1-11(9-15(18)19)20-10-14(17)16-8-4-6-12-5-2-3-7-13(12)16/h11-13H,2-10H2,1H3,(H,18,19).
What are the key properties of 3-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylbutanoic acid?
3-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylbutanoic acid has a molecular weight of 299.44 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylbutanoic acid is sourced from PubChem (CID 66138921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).