(3S)-5-[[1-(2-methoxyacetyl)-3,4-dihydro-2H-quinolin-7-yl]amino]-5-oxo-3-thiophen-2-ylpentanoic acid

C21H24N2O5S — CID 97354721

IUPAC(3S)-5-[[1-(2-methoxyacetyl)-3,4-dihydro-2H-quinolin-7-yl]amino]-5-oxo-3-thiophen-2-ylpentanoic acid
SMILESCOCC(=O)N1CCCc2ccc(NC(=O)C[C@@H](CC(=O)O)c3cccs3)cc21
InChIInChI=1S/C21H24N2O5S/c1-28-13-20(25)23-8-2-4-14-6-7-16(12-17(14)23)22-19(24)10-15(11-21(26)27)18-5-3-9-29-18/h3,5-7,9,12,15H,2,4,8,10-11,13H2,1H3,(H,22,24)(H,26,27)/t15-/m0/s1
InChIKeyUKRDXZDXBJIUFF-HNNXBMFYSA-N
MW416.50 g/mol
LogP3.26
Rot. Bonds8

About (3S)-5-[[1-(2-methoxyacetyl)-3,4-dihydro-2H-quinolin-7-yl]amino]-5-oxo-3-thiophen-2-ylpentanoic acid

(3S)-5-[[1-(2-methoxyacetyl)-3,4-dihydro-2H-quinolin-7-yl]amino]-5-oxo-3-thiophen-2-ylpentanoic acid (PubChem CID 97354721) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is (3S)-5-[[1-(2-methoxyacetyl)-3,4-dihydro-2H-quinolin-7-yl]amino]-5-oxo-3-thiophen-2-ylpentanoic acid.

Molecular Properties

Compound Name(3S)-5-[[1-(2-methoxyacetyl)-3,4-dihydro-2H-quinolin-7-yl]amino]-5-oxo-3-thiophen-2-ylpentanoic acid
PubChem CID97354721
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Name(3S)-5-[[1-(2-methoxyacetyl)-3,4-dihydro-2H-quinolin-7-yl]amino]-5-oxo-3-thiophen-2-ylpentanoic acid
SMILESCOCC(=O)N1CCCc2ccc(NC(=O)C[C@@H](CC(=O)O)c3cccs3)cc21
InChIInChI=1S/C21H24N2O5S/c1-28-13-20(25)23-8-2-4-14-6-7-16(12-17(14)23)22-19(24)10-15(11-21(26)27)18-5-3-9-29-18/h3,5-7,9,12,15H,2,4,8,10-11,13H2,1H3,(H,22,24)(H,26,27)/t15-/m0/s1
InChIKeyUKRDXZDXBJIUFF-HNNXBMFYSA-N
XLogP3.26
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S)-5-[[1-(2-methoxyacetyl)-3,4-dihydro-2H-quinolin-7-yl]amino]-5-oxo-3-thiophen-2-ylpentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(3S)-5-oxo-5-[[1-(thiophene-2-carbonyl)-2,3-dihydroindol-6-yl]amino]-3-thiophen-2-ylpentanoic acid
CID 97354725
2-methoxy-N-[1-(2-methoxyacetyl)-3,4-dihydro-2H-quinolin-7-yl]acetamide
CID 16835177
[1-(2-methoxyacetyl)-3,4-dihydro-2H-quinolin-7-yl]thiourea
CID 169359260
2-(4-chlorophenyl)-N-[1-(2-methoxyacetyl)-3,4-dihydro-2H-quinolin-7-yl]acetamide
CID 16835128
3-(2-fluorophenyl)-N-[1-(2-methoxyacetyl)-3,4-dihydro-2H-quinolin-7-yl]propanamide
CID 71806499
4-tert-butyl-N-[1-(2-methoxyacetyl)-3,4-dihydro-2H-quinolin-7-yl]benzamide
CID 16835196
3-methyl-N-(1-propanoyl-3,4-dihydro-2H-quinolin-7-yl)butanamide
CID 27604546
N-[(1R)-3-(7-fluoro-3,4-dihydro-2H-quinolin-1-yl)-3-oxo-1-thiophen-2-ylpropyl]acetamide
CID 94820255
1-(1-propanoyl-3,4-dihydro-2H-quinolin-7-yl)-3-thiophen-2-ylurea
CID 30372226
N-[1-(furan-2-carbonyl)-3,4-dihydro-2H-quinolin-7-yl]-2-methoxyacetamide
CID 7517324
4-methoxy-N-[1-(2-methoxyacetyl)-3,4-dihydro-2H-quinolin-7-yl]-3,5-dimethylbenzenesulfonamide
CID 43990298
5-[[[1-(2-methoxyacetyl)-3,4-dihydro-2H-quinolin-7-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540187

Frequently Asked Questions

What is the IUPAC name of (3S)-5-[[1-(2-methoxyacetyl)-3,4-dihydro-2H-quinolin-7-yl]amino]-5-oxo-3-thiophen-2-ylpentanoic acid?
The IUPAC name of (3S)-5-[[1-(2-methoxyacetyl)-3,4-dihydro-2H-quinolin-7-yl]amino]-5-oxo-3-thiophen-2-ylpentanoic acid (CID 97354721) is (3S)-5-[[1-(2-methoxyacetyl)-3,4-dihydro-2H-quinolin-7-yl]amino]-5-oxo-3-thiophen-2-ylpentanoic acid.
What is the SMILES notation for (3S)-5-[[1-(2-methoxyacetyl)-3,4-dihydro-2H-quinolin-7-yl]amino]-5-oxo-3-thiophen-2-ylpentanoic acid?
The canonical SMILES for (3S)-5-[[1-(2-methoxyacetyl)-3,4-dihydro-2H-quinolin-7-yl]amino]-5-oxo-3-thiophen-2-ylpentanoic acid is COCC(=O)N1CCCc2ccc(NC(=O)C[C@@H](CC(=O)O)c3cccs3)cc21.
What is the InChIKey of (3S)-5-[[1-(2-methoxyacetyl)-3,4-dihydro-2H-quinolin-7-yl]amino]-5-oxo-3-thiophen-2-ylpentanoic acid?
The InChIKey is UKRDXZDXBJIUFF-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-28-13-20(25)23-8-2-4-14-6-7-16(12-17(14)23)22-19(24)10-15(11-21(26)27)18-5-3-9-29-18/h3,5-7,9,12,15H,2,4,8,10-11,13H2,1H3,(H,22,24)(H,26,27)/t15-/m0/s1.
What are the key properties of (3S)-5-[[1-(2-methoxyacetyl)-3,4-dihydro-2H-quinolin-7-yl]amino]-5-oxo-3-thiophen-2-ylpentanoic acid?
(3S)-5-[[1-(2-methoxyacetyl)-3,4-dihydro-2H-quinolin-7-yl]amino]-5-oxo-3-thiophen-2-ylpentanoic acid has a molecular weight of 416.50 g/mol, XLogP of 3.26, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-[[1-(2-methoxyacetyl)-3,4-dihydro-2H-quinolin-7-yl]amino]-5-oxo-3-thiophen-2-ylpentanoic acid is sourced from PubChem (CID 97354721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).