ethyl (2R)-2-[[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-2-hydroxyethyl]amino]-4-methylsulfanylbutanoate

C19H26N2O6S — CID 101392418

IUPACethyl (2R)-2-[[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-2-hydroxyethyl]amino]-4-methylsulfanylbutanoate
SMILESCCOC(=O)[C@@H](CCSC)NCC(O)OCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H26N2O6S/c1-3-26-19(25)15(8-11-28-2)20-12-16(22)27-10-9-21-17(23)13-6-4-5-7-14(13)18(21)24/h4-7,15-16,20,22H,3,8-12H2,1-2H3/t15-,16?/m1/s1
InChIKeyNYPIDRGCBNYNLD-AAFJCEBUSA-N
MW410.49 g/mol
LogP0.89
Rot. Bonds12

About ethyl (2R)-2-[[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-2-hydroxyethyl]amino]-4-methylsulfanylbutanoate

ethyl (2R)-2-[[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-2-hydroxyethyl]amino]-4-methylsulfanylbutanoate (PubChem CID 101392418) has the molecular formula C19H26N2O6S and a molecular weight of 410.49 g/mol. Its IUPAC name is ethyl (2R)-2-[[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-2-hydroxyethyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-2-hydroxyethyl]amino]-4-methylsulfanylbutanoate
PubChem CID101392418
Molecular FormulaC19H26N2O6S
Molecular Weight410.49 g/mol
Exact Mass410.15
IUPAC Nameethyl (2R)-2-[[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-2-hydroxyethyl]amino]-4-methylsulfanylbutanoate
SMILESCCOC(=O)[C@@H](CCSC)NCC(O)OCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H26N2O6S/c1-3-26-19(25)15(8-11-28-2)20-12-16(22)27-10-9-21-17(23)13-6-4-5-7-14(13)18(21)24/h4-7,15-16,20,22H,3,8-12H2,1-2H3/t15-,16?/m1/s1
InChIKeyNYPIDRGCBNYNLD-AAFJCEBUSA-N
XLogP0.89
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-2-hydroxyethyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of ethyl (2R)-2-[[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-2-hydroxyethyl]amino]-4-methylsulfanylbutanoate (CID 101392418) is ethyl (2R)-2-[[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-2-hydroxyethyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for ethyl (2R)-2-[[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-2-hydroxyethyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for ethyl (2R)-2-[[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-2-hydroxyethyl]amino]-4-methylsulfanylbutanoate is CCOC(=O)[C@@H](CCSC)NCC(O)OCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of ethyl (2R)-2-[[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-2-hydroxyethyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is NYPIDRGCBNYNLD-AAFJCEBUSA-N. The full InChI is InChI=1S/C19H26N2O6S/c1-3-26-19(25)15(8-11-28-2)20-12-16(22)27-10-9-21-17(23)13-6-4-5-7-14(13)18(21)24/h4-7,15-16,20,22H,3,8-12H2,1-2H3/t15-,16?/m1/s1.
What are the key properties of ethyl (2R)-2-[[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-2-hydroxyethyl]amino]-4-methylsulfanylbutanoate?
ethyl (2R)-2-[[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-2-hydroxyethyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 410.49 g/mol, XLogP of 0.89, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-2-hydroxyethyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 101392418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).