ethyl 2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate

C18H28N4O7 — CID 10093089

IUPACethyl 2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate
SMILESCCOC(=O)CN(CCNC(=O)OC(C)(C)C)C(=O)Cn1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C18H28N4O7/c1-6-28-14(24)11-21(8-7-19-17(27)29-18(3,4)5)13(23)10-22-9-12(2)15(25)20-16(22)26/h9H,6-8,10-11H2,1-5H3,(H,19,27)(H,20,25,26)
InChIKeyVOEKEOZWVQENES-UHFFFAOYSA-N
MW412.44 g/mol
LogP-0.24
Rot. Bonds8

About ethyl 2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate

ethyl 2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate (PubChem CID 10093089) has the molecular formula C18H28N4O7 and a molecular weight of 412.44 g/mol. Its IUPAC name is ethyl 2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate
PubChem CID10093089
Molecular FormulaC18H28N4O7
Molecular Weight412.44 g/mol
Exact Mass412.20
IUPAC Nameethyl 2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate
SMILESCCOC(=O)CN(CCNC(=O)OC(C)(C)C)C(=O)Cn1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C18H28N4O7/c1-6-28-14(24)11-21(8-7-19-17(27)29-18(3,4)5)13(23)10-22-9-12(2)15(25)20-16(22)26/h9H,6-8,10-11H2,1-5H3,(H,19,27)(H,20,25,26)
InChIKeyVOEKEOZWVQENES-UHFFFAOYSA-N
XLogP-0.24
TPSA139.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate?
The IUPAC name of ethyl 2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate (CID 10093089) is ethyl 2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate?
The canonical SMILES for ethyl 2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate is CCOC(=O)CN(CCNC(=O)OC(C)(C)C)C(=O)Cn1cc(C)c(=O)[nH]c1=O.
What is the InChIKey of ethyl 2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate?
The InChIKey is VOEKEOZWVQENES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O7/c1-6-28-14(24)11-21(8-7-19-17(27)29-18(3,4)5)13(23)10-22-9-12(2)15(25)20-16(22)26/h9H,6-8,10-11H2,1-5H3,(H,19,27)(H,20,25,26).
What are the key properties of ethyl 2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate?
ethyl 2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate has a molecular weight of 412.44 g/mol, XLogP of -0.24, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate is sourced from PubChem (CID 10093089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).