(2S)-2-[[2-[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl]oxyacetyl]amino]-4-methylsulfanylbutanoic acid

C22H24N2O6S2 — CID 124931752

IUPAC(2S)-2-[[2-[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl]oxyacetyl]amino]-4-methylsulfanylbutanoic acid
SMILESCCc1cc2c(=O)c(-c3nc(C)cs3)coc2cc1OCC(=O)N[C@@H](CCSC)C(=O)O
InChIInChI=1S/C22H24N2O6S2/c1-4-13-7-14-18(29-9-15(20(14)26)21-23-12(2)11-32-21)8-17(13)30-10-19(25)24-16(22(27)28)5-6-31-3/h7-9,11,16H,4-6,10H2,1-3H3,(H,24,25)(H,27,28)/t16-/m0/s1
InChIKeyIHRJUMNDIDNGOH-INIZCTEOSA-N
MW476.58 g/mol
LogP3.49
Rot. Bonds10

About (2S)-2-[[2-[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl]oxyacetyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[2-[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl]oxyacetyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 124931752) has the molecular formula C22H24N2O6S2 and a molecular weight of 476.58 g/mol. Its IUPAC name is (2S)-2-[[2-[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl]oxyacetyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl]oxyacetyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID124931752
Molecular FormulaC22H24N2O6S2
Molecular Weight476.58 g/mol
Exact Mass476.11
IUPAC Name(2S)-2-[[2-[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl]oxyacetyl]amino]-4-methylsulfanylbutanoic acid
SMILESCCc1cc2c(=O)c(-c3nc(C)cs3)coc2cc1OCC(=O)N[C@@H](CCSC)C(=O)O
InChIInChI=1S/C22H24N2O6S2/c1-4-13-7-14-18(29-9-15(20(14)26)21-23-12(2)11-32-21)8-17(13)30-10-19(25)24-16(22(27)28)5-6-31-3/h7-9,11,16H,4-6,10H2,1-3H3,(H,24,25)(H,27,28)/t16-/m0/s1
InChIKeyIHRJUMNDIDNGOH-INIZCTEOSA-N
XLogP3.49
TPSA118.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[2-[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl]oxyacetyl]amino]butanoic acid
CID 91927915
2-[[2-[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl]oxyacetyl]amino]-3-methylbutanoic acid
CID 91927916
2-[[2-[3-(2-methyl-1,3-thiazol-4-yl)-4-oxochromen-7-yl]oxyacetyl]amino]pentanoic acid
CID 3763110
4-[[[(2R)-2-[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl]oxypropanoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 124931868
ethyl 2-[6-ethyl-4-oxo-3-(4-phenyl-1,3-thiazol-2-yl)chromen-7-yl]oxypropanoate
CID 4018235
2-[[2-[3-(2-ethoxyphenoxy)-4-oxochromen-7-yl]oxyacetyl]amino]-4-methylsulfanylbutanoic acid
CID 45369763
[6-hexyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl] 2-aminopropanoate;dihydrochloride
CID 18590556
2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 16642117
5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl 6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromene-7-carboxylate
CID 21240259
(2R)-2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 9157441
(2R)-2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 9157568
2-[[2-(4-methylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 16642113

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl]oxyacetyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[2-[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl]oxyacetyl]amino]-4-methylsulfanylbutanoic acid (CID 124931752) is (2S)-2-[[2-[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl]oxyacetyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[2-[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl]oxyacetyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[2-[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl]oxyacetyl]amino]-4-methylsulfanylbutanoic acid is CCc1cc2c(=O)c(-c3nc(C)cs3)coc2cc1OCC(=O)N[C@@H](CCSC)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl]oxyacetyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is IHRJUMNDIDNGOH-INIZCTEOSA-N. The full InChI is InChI=1S/C22H24N2O6S2/c1-4-13-7-14-18(29-9-15(20(14)26)21-23-12(2)11-32-21)8-17(13)30-10-19(25)24-16(22(27)28)5-6-31-3/h7-9,11,16H,4-6,10H2,1-3H3,(H,24,25)(H,27,28)/t16-/m0/s1.
What are the key properties of (2S)-2-[[2-[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl]oxyacetyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[2-[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl]oxyacetyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 476.58 g/mol, XLogP of 3.49, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl]oxyacetyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 124931752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).