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

C15H25NO3S — CID 64914525

IUPAC3-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-2-methylpropanoic acid
SMILESCC(CSCC(=O)N1CCCC2CCCCC21)C(=O)O
InChIInChI=1S/C15H25NO3S/c1-11(15(18)19)9-20-10-14(17)16-8-4-6-12-5-2-3-7-13(12)16/h11-13H,2-10H2,1H3,(H,18,19)
InChIKeyJHUFDRYSDCTYSP-UHFFFAOYSA-N
MW299.44 g/mol
LogP2.62
Rot. Bonds5

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

3-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-2-methylpropanoic acid (PubChem CID 64914525) 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]sulfanyl-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-2-methylpropanoic acid
PubChem CID64914525
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]sulfanyl-2-methylpropanoic acid
SMILESCC(CSCC(=O)N1CCCC2CCCCC21)C(=O)O
InChIInChI=1S/C15H25NO3S/c1-11(15(18)19)9-20-10-14(17)16-8-4-6-12-5-2-3-7-13(12)16/h11-13H,2-10H2,1H3,(H,18,19)
InChIKeyJHUFDRYSDCTYSP-UHFFFAOYSA-N
XLogP2.62
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 ≤ 52.62
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]sulfanyl-2-methylpropanoic acid with MolForge

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Related Compounds

3-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylbutanoic acid
CID 66138921
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(2-amino-2-methylpropyl)sulfanylethanone
CID 66221863
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-methyl-3-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl]sulfanylpropanoic acid
CID 64914478
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
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-methyl-3-oxopropanoic acid
CID 114897399
3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonylamino)-2-methylpropanoic acid
CID 65319645
(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
4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2,2-diethyl-4-oxobutanoic acid
CID 102725623
5-[(2-cyclopentylpyrrolidine-1-carbonyl)amino]-2-methylpentanoic acid
CID 104686548
2-methyl-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpropanoic acid
CID 64915687

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]sulfanyl-2-methylpropanoic acid?
The IUPAC name of 3-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-2-methylpropanoic acid (CID 64914525) is 3-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-2-methylpropanoic acid.
What is the SMILES notation for 3-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-2-methylpropanoic acid?
The canonical SMILES for 3-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-2-methylpropanoic acid is CC(CSCC(=O)N1CCCC2CCCCC21)C(=O)O.
What is the InChIKey of 3-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-2-methylpropanoic acid?
The InChIKey is JHUFDRYSDCTYSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO3S/c1-11(15(18)19)9-20-10-14(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]sulfanyl-2-methylpropanoic acid?
3-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-2-methylpropanoic acid has a molecular weight of 299.44 g/mol, XLogP of 2.62, 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]sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 64914525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).