4-[[1-carboxy-2-(6-methoxy-2-methylquinolin-4-yl)sulfanylethyl]amino]-4-oxobutanoic acid

C18H20N2O6S — CID 22109432

IUPAC4-[[1-carboxy-2-(6-methoxy-2-methylquinolin-4-yl)sulfanylethyl]amino]-4-oxobutanoic acid
SMILESCOc1ccc2nc(C)cc(SCC(NC(=O)CCC(=O)O)C(=O)O)c2c1
InChIInChI=1S/C18H20N2O6S/c1-10-7-15(12-8-11(26-2)3-4-13(12)19-10)27-9-14(18(24)25)20-16(21)5-6-17(22)23/h3-4,7-8,14H,5-6,9H2,1-2H3,(H,20,21)(H,22,23)(H,24,25)
InChIKeyUOJKIMHRYZOIEF-UHFFFAOYSA-N
MW392.43 g/mol
LogP2.08
Rot. Bonds9

About 4-[[1-carboxy-2-(6-methoxy-2-methylquinolin-4-yl)sulfanylethyl]amino]-4-oxobutanoic acid

4-[[1-carboxy-2-(6-methoxy-2-methylquinolin-4-yl)sulfanylethyl]amino]-4-oxobutanoic acid (PubChem CID 22109432) has the molecular formula C18H20N2O6S and a molecular weight of 392.43 g/mol. Its IUPAC name is 4-[[1-carboxy-2-(6-methoxy-2-methylquinolin-4-yl)sulfanylethyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[1-carboxy-2-(6-methoxy-2-methylquinolin-4-yl)sulfanylethyl]amino]-4-oxobutanoic acid
PubChem CID22109432
Molecular FormulaC18H20N2O6S
Molecular Weight392.43 g/mol
Exact Mass392.10
IUPAC Name4-[[1-carboxy-2-(6-methoxy-2-methylquinolin-4-yl)sulfanylethyl]amino]-4-oxobutanoic acid
SMILESCOc1ccc2nc(C)cc(SCC(NC(=O)CCC(=O)O)C(=O)O)c2c1
InChIInChI=1S/C18H20N2O6S/c1-10-7-15(12-8-11(26-2)3-4-13(12)19-10)27-9-14(18(24)25)20-16(21)5-6-17(22)23/h3-4,7-8,14H,5-6,9H2,1-2H3,(H,20,21)(H,22,23)(H,24,25)
InChIKeyUOJKIMHRYZOIEF-UHFFFAOYSA-N
XLogP2.08
TPSA125.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[[1-carboxy-2-(6-methoxy-2-methylquinolin-4-yl)sulfanylethyl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-(6-methoxy-2-methylquinolin-4-yl)sulfanylpropanoic acid
CID 42536978
propan-2-yl 2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetate
CID 864465
(2S)-2-(6-methoxy-2-methylquinolin-4-yl)sulfanylbutanedioic acid
CID 40900142
N'-[2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetyl]-2-(4-methylphenoxy)acetohydrazide
CID 3168482
ethyl 2-[[2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetyl]amino]acetate
CID 3168833
N'-[2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetyl]-2-phenoxyacetohydrazide
CID 3168483
N-[(2,5-dimethoxyphenyl)methylideneamino]-2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetamide
CID 1130754
N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetamide
CID 135468605
N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetamide
CID 136791930
2-(6-methoxy-2-methylquinolin-4-yl)sulfanyl-N-(6-methyl-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl)acetamide
CID 42537952
(2R)-2-amino-3-(6-methoxy-2-phenylquinolin-4-yl)sulfanylpropanoic acid
CID 95185798
2-amino-3-(6-methoxy-2-phenylquinolin-4-yl)sulfanylpropanoic acid
CID 53334919

Frequently Asked Questions

What is the IUPAC name of 4-[[1-carboxy-2-(6-methoxy-2-methylquinolin-4-yl)sulfanylethyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[1-carboxy-2-(6-methoxy-2-methylquinolin-4-yl)sulfanylethyl]amino]-4-oxobutanoic acid (CID 22109432) is 4-[[1-carboxy-2-(6-methoxy-2-methylquinolin-4-yl)sulfanylethyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[1-carboxy-2-(6-methoxy-2-methylquinolin-4-yl)sulfanylethyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[1-carboxy-2-(6-methoxy-2-methylquinolin-4-yl)sulfanylethyl]amino]-4-oxobutanoic acid is COc1ccc2nc(C)cc(SCC(NC(=O)CCC(=O)O)C(=O)O)c2c1.
What is the InChIKey of 4-[[1-carboxy-2-(6-methoxy-2-methylquinolin-4-yl)sulfanylethyl]amino]-4-oxobutanoic acid?
The InChIKey is UOJKIMHRYZOIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O6S/c1-10-7-15(12-8-11(26-2)3-4-13(12)19-10)27-9-14(18(24)25)20-16(21)5-6-17(22)23/h3-4,7-8,14H,5-6,9H2,1-2H3,(H,20,21)(H,22,23)(H,24,25).
What are the key properties of 4-[[1-carboxy-2-(6-methoxy-2-methylquinolin-4-yl)sulfanylethyl]amino]-4-oxobutanoic acid?
4-[[1-carboxy-2-(6-methoxy-2-methylquinolin-4-yl)sulfanylethyl]amino]-4-oxobutanoic acid has a molecular weight of 392.43 g/mol, XLogP of 2.08, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-carboxy-2-(6-methoxy-2-methylquinolin-4-yl)sulfanylethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 22109432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).