ethyl (5S)-7-(5-methyl-2,4-dioxopyrimidin-1-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate

C19H31N3O6 — CID 15279643

IUPACethyl (5S)-7-(5-methyl-2,4-dioxopyrimidin-1-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate
SMILESCCOC(=O)CCC[C@@H](CCn1cc(C)c(=O)[nH]c1=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H31N3O6/c1-6-27-15(23)9-7-8-14(20-18(26)28-19(3,4)5)10-11-22-12-13(2)16(24)21-17(22)25/h12,14H,6-11H2,1-5H3,(H,20,26)(H,21,24,25)/t14-/m0/s1
InChIKeyAFMCZDQEUJUWMT-AWEZNQCLSA-N
MW397.47 g/mol
LogP1.86
Rot. Bonds9

About ethyl (5S)-7-(5-methyl-2,4-dioxopyrimidin-1-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate

ethyl (5S)-7-(5-methyl-2,4-dioxopyrimidin-1-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate (PubChem CID 15279643) has the molecular formula C19H31N3O6 and a molecular weight of 397.47 g/mol. Its IUPAC name is ethyl (5S)-7-(5-methyl-2,4-dioxopyrimidin-1-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate.

Molecular Properties

Compound Nameethyl (5S)-7-(5-methyl-2,4-dioxopyrimidin-1-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate
PubChem CID15279643
Molecular FormulaC19H31N3O6
Molecular Weight397.47 g/mol
Exact Mass397.22
IUPAC Nameethyl (5S)-7-(5-methyl-2,4-dioxopyrimidin-1-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate
SMILESCCOC(=O)CCC[C@@H](CCn1cc(C)c(=O)[nH]c1=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H31N3O6/c1-6-27-15(23)9-7-8-14(20-18(26)28-19(3,4)5)10-11-22-12-13(2)16(24)21-17(22)25/h12,14H,6-11H2,1-5H3,(H,20,26)(H,21,24,25)/t14-/m0/s1
InChIKeyAFMCZDQEUJUWMT-AWEZNQCLSA-N
XLogP1.86
TPSA119.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl (5S)-7-(5-methyl-2,4-dioxopyrimidin-1-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate with MolForge

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Related Compounds

methyl (3R)-9-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoate
CID 135013904
5'-Carbethoxymethyl-3'-amino-5',3'-dideoxythymidine
CID 54108692
ethyl 3-[(2R,5R)-3-amino-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propanoate
CID 57132777
3-[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxolan-2-yl]propanoic acid
CID 15332078
3-[(2S,3R,5S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxolan-2-yl]propanoic acid
CID 101765928

Frequently Asked Questions

What is the IUPAC name of ethyl (5S)-7-(5-methyl-2,4-dioxopyrimidin-1-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate?
The IUPAC name of ethyl (5S)-7-(5-methyl-2,4-dioxopyrimidin-1-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate (CID 15279643) is ethyl (5S)-7-(5-methyl-2,4-dioxopyrimidin-1-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate.
What is the SMILES notation for ethyl (5S)-7-(5-methyl-2,4-dioxopyrimidin-1-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate?
The canonical SMILES for ethyl (5S)-7-(5-methyl-2,4-dioxopyrimidin-1-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate is CCOC(=O)CCC[C@@H](CCn1cc(C)c(=O)[nH]c1=O)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (5S)-7-(5-methyl-2,4-dioxopyrimidin-1-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate?
The InChIKey is AFMCZDQEUJUWMT-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H31N3O6/c1-6-27-15(23)9-7-8-14(20-18(26)28-19(3,4)5)10-11-22-12-13(2)16(24)21-17(22)25/h12,14H,6-11H2,1-5H3,(H,20,26)(H,21,24,25)/t14-/m0/s1.
What are the key properties of ethyl (5S)-7-(5-methyl-2,4-dioxopyrimidin-1-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate?
ethyl (5S)-7-(5-methyl-2,4-dioxopyrimidin-1-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate has a molecular weight of 397.47 g/mol, XLogP of 1.86, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S)-7-(5-methyl-2,4-dioxopyrimidin-1-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate is sourced from PubChem (CID 15279643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).