ethyl 2-[[5,5-dimethyl-3-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-2-propan-2-yl-1,3-thiazolidine-4-carbonyl]amino]acetate

C20H30N4O6S — CID 10837436

IUPACethyl 2-[[5,5-dimethyl-3-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-2-propan-2-yl-1,3-thiazolidine-4-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)C1N(C(=O)Cn2cc(C)c(=O)[nH]c2=O)C(C(C)C)SC1(C)C
InChIInChI=1S/C20H30N4O6S/c1-7-30-14(26)8-21-17(28)15-20(5,6)31-18(11(2)3)24(15)13(25)10-23-9-12(4)16(27)22-19(23)29/h9,11,15,18H,7-8,10H2,1-6H3,(H,21,28)(H,22,27,29)
InChIKeyRARLXCAHTUBWIG-UHFFFAOYSA-N
MW454.55 g/mol
LogP0.23
Rot. Bonds7

About ethyl 2-[[5,5-dimethyl-3-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-2-propan-2-yl-1,3-thiazolidine-4-carbonyl]amino]acetate

ethyl 2-[[5,5-dimethyl-3-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-2-propan-2-yl-1,3-thiazolidine-4-carbonyl]amino]acetate (PubChem CID 10837436) has the molecular formula C20H30N4O6S and a molecular weight of 454.55 g/mol. Its IUPAC name is ethyl 2-[[5,5-dimethyl-3-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-2-propan-2-yl-1,3-thiazolidine-4-carbonyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[5,5-dimethyl-3-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-2-propan-2-yl-1,3-thiazolidine-4-carbonyl]amino]acetate
PubChem CID10837436
Molecular FormulaC20H30N4O6S
Molecular Weight454.55 g/mol
Exact Mass454.19
IUPAC Nameethyl 2-[[5,5-dimethyl-3-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-2-propan-2-yl-1,3-thiazolidine-4-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)C1N(C(=O)Cn2cc(C)c(=O)[nH]c2=O)C(C(C)C)SC1(C)C
InChIInChI=1S/C20H30N4O6S/c1-7-30-14(26)8-21-17(28)15-20(5,6)31-18(11(2)3)24(15)13(25)10-23-9-12(4)16(27)22-19(23)29/h9,11,15,18H,7-8,10H2,1-6H3,(H,21,28)(H,22,27,29)
InChIKeyRARLXCAHTUBWIG-UHFFFAOYSA-N
XLogP0.23
TPSA130.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5,5-dimethyl-3-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-2-propan-2-yl-1,3-thiazolidine-4-carbonyl]amino]acetate?
The IUPAC name of ethyl 2-[[5,5-dimethyl-3-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-2-propan-2-yl-1,3-thiazolidine-4-carbonyl]amino]acetate (CID 10837436) is ethyl 2-[[5,5-dimethyl-3-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-2-propan-2-yl-1,3-thiazolidine-4-carbonyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[5,5-dimethyl-3-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-2-propan-2-yl-1,3-thiazolidine-4-carbonyl]amino]acetate?
The canonical SMILES for ethyl 2-[[5,5-dimethyl-3-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-2-propan-2-yl-1,3-thiazolidine-4-carbonyl]amino]acetate is CCOC(=O)CNC(=O)C1N(C(=O)Cn2cc(C)c(=O)[nH]c2=O)C(C(C)C)SC1(C)C.
What is the InChIKey of ethyl 2-[[5,5-dimethyl-3-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-2-propan-2-yl-1,3-thiazolidine-4-carbonyl]amino]acetate?
The InChIKey is RARLXCAHTUBWIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O6S/c1-7-30-14(26)8-21-17(28)15-20(5,6)31-18(11(2)3)24(15)13(25)10-23-9-12(4)16(27)22-19(23)29/h9,11,15,18H,7-8,10H2,1-6H3,(H,21,28)(H,22,27,29).
What are the key properties of ethyl 2-[[5,5-dimethyl-3-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-2-propan-2-yl-1,3-thiazolidine-4-carbonyl]amino]acetate?
ethyl 2-[[5,5-dimethyl-3-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-2-propan-2-yl-1,3-thiazolidine-4-carbonyl]amino]acetate has a molecular weight of 454.55 g/mol, XLogP of 0.23, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5,5-dimethyl-3-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-2-propan-2-yl-1,3-thiazolidine-4-carbonyl]amino]acetate is sourced from PubChem (CID 10837436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).