ethyl (2R)-4-[(2-ethoxy-2-oxoethyl)amino]-4-oxo-2-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)butanoate

C17H25N3O7 — CID 7053171

IUPACethyl (2R)-4-[(2-ethoxy-2-oxoethyl)amino]-4-oxo-2-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)butanoate
SMILESCCOC(=O)CNC(=O)C[C@@H](C(=O)OCC)c1c(C)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C17H25N3O7/c1-6-26-13(22)9-18-12(21)8-11(16(24)27-7-2)14-10(3)19(4)17(25)20(5)15(14)23/h11H,6-9H2,1-5H3,(H,18,21)/t11-/m1/s1
InChIKeyFHEDCQXXAYLORX-LLVKDONJSA-N
MW383.40 g/mol
LogP-0.89
Rot. Bonds8

About ethyl (2R)-4-[(2-ethoxy-2-oxoethyl)amino]-4-oxo-2-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)butanoate

ethyl (2R)-4-[(2-ethoxy-2-oxoethyl)amino]-4-oxo-2-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)butanoate (PubChem CID 7053171) has the molecular formula C17H25N3O7 and a molecular weight of 383.40 g/mol. Its IUPAC name is ethyl (2R)-4-[(2-ethoxy-2-oxoethyl)amino]-4-oxo-2-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)butanoate.

Molecular Properties

Compound Nameethyl (2R)-4-[(2-ethoxy-2-oxoethyl)amino]-4-oxo-2-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)butanoate
PubChem CID7053171
Molecular FormulaC17H25N3O7
Molecular Weight383.40 g/mol
Exact Mass383.17
IUPAC Nameethyl (2R)-4-[(2-ethoxy-2-oxoethyl)amino]-4-oxo-2-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)butanoate
SMILESCCOC(=O)CNC(=O)C[C@@H](C(=O)OCC)c1c(C)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C17H25N3O7/c1-6-26-13(22)9-18-12(21)8-11(16(24)27-7-2)14-10(3)19(4)17(25)20(5)15(14)23/h11H,6-9H2,1-5H3,(H,18,21)/t11-/m1/s1
InChIKeyFHEDCQXXAYLORX-LLVKDONJSA-N
XLogP-0.89
TPSA125.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 5-0.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-4-[(2-ethoxy-2-oxoethyl)amino]-4-oxo-2-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)butanoate?
The IUPAC name of ethyl (2R)-4-[(2-ethoxy-2-oxoethyl)amino]-4-oxo-2-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)butanoate (CID 7053171) is ethyl (2R)-4-[(2-ethoxy-2-oxoethyl)amino]-4-oxo-2-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)butanoate.
What is the SMILES notation for ethyl (2R)-4-[(2-ethoxy-2-oxoethyl)amino]-4-oxo-2-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)butanoate?
The canonical SMILES for ethyl (2R)-4-[(2-ethoxy-2-oxoethyl)amino]-4-oxo-2-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)butanoate is CCOC(=O)CNC(=O)C[C@@H](C(=O)OCC)c1c(C)n(C)c(=O)n(C)c1=O.
What is the InChIKey of ethyl (2R)-4-[(2-ethoxy-2-oxoethyl)amino]-4-oxo-2-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)butanoate?
The InChIKey is FHEDCQXXAYLORX-LLVKDONJSA-N. The full InChI is InChI=1S/C17H25N3O7/c1-6-26-13(22)9-18-12(21)8-11(16(24)27-7-2)14-10(3)19(4)17(25)20(5)15(14)23/h11H,6-9H2,1-5H3,(H,18,21)/t11-/m1/s1.
What are the key properties of ethyl (2R)-4-[(2-ethoxy-2-oxoethyl)amino]-4-oxo-2-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)butanoate?
ethyl (2R)-4-[(2-ethoxy-2-oxoethyl)amino]-4-oxo-2-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)butanoate has a molecular weight of 383.40 g/mol, XLogP of -0.89, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-4-[(2-ethoxy-2-oxoethyl)amino]-4-oxo-2-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)butanoate is sourced from PubChem (CID 7053171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).