2-[[2-[3-(2-ethoxyphenoxy)-4-oxochromen-7-yl]oxyacetyl]amino]-4-methylsulfanylbutanoic acid

C24H25NO8S — CID 45369763

IUPAC2-[[2-[3-(2-ethoxyphenoxy)-4-oxochromen-7-yl]oxyacetyl]amino]-4-methylsulfanylbutanoic acid
SMILESCCOc1ccccc1Oc1coc2cc(OCC(=O)NC(CCSC)C(=O)O)ccc2c1=O
InChIInChI=1S/C24H25NO8S/c1-3-30-18-6-4-5-7-19(18)33-21-13-32-20-12-15(8-9-16(20)23(21)27)31-14-22(26)25-17(24(28)29)10-11-34-2/h4-9,12-13,17H,3,10-11,14H2,1-2H3,(H,25,26)(H,28,29)
InChIKeyOBBHOFLAVJYLKS-UHFFFAOYSA-N
MW487.53 g/mol
LogP3.69
Rot. Bonds12

About 2-[[2-[3-(2-ethoxyphenoxy)-4-oxochromen-7-yl]oxyacetyl]amino]-4-methylsulfanylbutanoic acid

2-[[2-[3-(2-ethoxyphenoxy)-4-oxochromen-7-yl]oxyacetyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 45369763) has the molecular formula C24H25NO8S and a molecular weight of 487.53 g/mol. Its IUPAC name is 2-[[2-[3-(2-ethoxyphenoxy)-4-oxochromen-7-yl]oxyacetyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[2-[3-(2-ethoxyphenoxy)-4-oxochromen-7-yl]oxyacetyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID45369763
Molecular FormulaC24H25NO8S
Molecular Weight487.53 g/mol
Exact Mass487.13
IUPAC Name2-[[2-[3-(2-ethoxyphenoxy)-4-oxochromen-7-yl]oxyacetyl]amino]-4-methylsulfanylbutanoic acid
SMILESCCOc1ccccc1Oc1coc2cc(OCC(=O)NC(CCSC)C(=O)O)ccc2c1=O
InChIInChI=1S/C24H25NO8S/c1-3-30-18-6-4-5-7-19(18)33-21-13-32-20-12-15(8-9-16(20)23(21)27)31-14-22(26)25-17(24(28)29)10-11-34-2/h4-9,12-13,17H,3,10-11,14H2,1-2H3,(H,25,26)(H,28,29)
InChIKeyOBBHOFLAVJYLKS-UHFFFAOYSA-N
XLogP3.69
TPSA124.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.53
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[2-[3-(2-ethoxyphenoxy)-4-oxochromen-7-yl]oxyacetyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

2-[[2-[3-(2-ethoxyphenoxy)-4-oxochromen-7-yl]oxyacetyl]amino]acetate
CID 7139399
3-(2-ethoxyphenoxy)-7-(2-methylprop-2-enoxy)chromen-4-one
CID 984812
2-[[2-(2-methyl-4-oxo-3-phenoxychromen-7-yl)oxyacetyl]amino]-4-methylsulfanylbutanoic acid
CID 45371003
(2R)-2-[[2-(2-methyl-4-oxo-3-phenoxychromen-7-yl)oxyacetyl]amino]-4-methylsulfanylbutanoic acid
CID 51819684
3-[3-(2-ethoxyphenoxy)-4-oxochromen-7-yl]oxypropanoic acid
CID 22682676
2-[[2-[3-(2-methyl-1,3-thiazol-4-yl)-4-oxochromen-7-yl]oxyacetyl]amino]pentanoic acid
CID 3763110
methyl 3-(4-hydroxyphenyl)-2-[[2-(4-oxo-3-phenoxychromen-7-yl)oxyacetyl]amino]propanoate
CID 3769565
2-[[2-[3-(2-bromophenoxy)-4-oxochromen-7-yl]oxyacetyl]amino]acetic acid
CID 7139404
(2R)-2-[[2-(3-chlorophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 104906016
2-[[2-(4-methylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 16642113
2-[4-oxo-3-(4-phenylphenoxy)chromen-7-yl]oxyacetic acid
CID 7745073
(2R)-2-[[2-(2-ethoxyphenoxy)acetyl]amino]pentanoic acid
CID 107563000

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3-(2-ethoxyphenoxy)-4-oxochromen-7-yl]oxyacetyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[2-[3-(2-ethoxyphenoxy)-4-oxochromen-7-yl]oxyacetyl]amino]-4-methylsulfanylbutanoic acid (CID 45369763) is 2-[[2-[3-(2-ethoxyphenoxy)-4-oxochromen-7-yl]oxyacetyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[2-[3-(2-ethoxyphenoxy)-4-oxochromen-7-yl]oxyacetyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[2-[3-(2-ethoxyphenoxy)-4-oxochromen-7-yl]oxyacetyl]amino]-4-methylsulfanylbutanoic acid is CCOc1ccccc1Oc1coc2cc(OCC(=O)NC(CCSC)C(=O)O)ccc2c1=O.
What is the InChIKey of 2-[[2-[3-(2-ethoxyphenoxy)-4-oxochromen-7-yl]oxyacetyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is OBBHOFLAVJYLKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO8S/c1-3-30-18-6-4-5-7-19(18)33-21-13-32-20-12-15(8-9-16(20)23(21)27)31-14-22(26)25-17(24(28)29)10-11-34-2/h4-9,12-13,17H,3,10-11,14H2,1-2H3,(H,25,26)(H,28,29).
What are the key properties of 2-[[2-[3-(2-ethoxyphenoxy)-4-oxochromen-7-yl]oxyacetyl]amino]-4-methylsulfanylbutanoic acid?
2-[[2-[3-(2-ethoxyphenoxy)-4-oxochromen-7-yl]oxyacetyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 487.53 g/mol, XLogP of 3.69, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[3-(2-ethoxyphenoxy)-4-oxochromen-7-yl]oxyacetyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 45369763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).