[1-(2-methylpropylamino)-1-oxopropan-2-yl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate

C17H25N5O5 — CID 46648826

IUPAC[1-(2-methylpropylamino)-1-oxopropan-2-yl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate
SMILESCC(C)CNC(=O)C(C)OC(=O)CCn1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C17H25N5O5/c1-10(2)8-18-15(24)11(3)27-12(23)6-7-22-9-19-14-13(22)16(25)21(5)17(26)20(14)4/h9-11H,6-8H2,1-5H3,(H,18,24)
InChIKeyOWUHDSQILWEHCP-UHFFFAOYSA-N
MW379.42 g/mol
LogP-0.47
Rot. Bonds7

About [1-(2-methylpropylamino)-1-oxopropan-2-yl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate

[1-(2-methylpropylamino)-1-oxopropan-2-yl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate (PubChem CID 46648826) has the molecular formula C17H25N5O5 and a molecular weight of 379.42 g/mol. Its IUPAC name is [1-(2-methylpropylamino)-1-oxopropan-2-yl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate.

Molecular Properties

Compound Name[1-(2-methylpropylamino)-1-oxopropan-2-yl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate
PubChem CID46648826
Molecular FormulaC17H25N5O5
Molecular Weight379.42 g/mol
Exact Mass379.19
IUPAC Name[1-(2-methylpropylamino)-1-oxopropan-2-yl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate
SMILESCC(C)CNC(=O)C(C)OC(=O)CCn1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C17H25N5O5/c1-10(2)8-18-15(24)11(3)27-12(23)6-7-22-9-19-14-13(22)16(25)21(5)17(26)20(14)4/h9-11H,6-8H2,1-5H3,(H,18,24)
InChIKeyOWUHDSQILWEHCP-UHFFFAOYSA-N
XLogP-0.47
TPSA117.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 5-0.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [1-(2-methylpropylamino)-1-oxopropan-2-yl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate with MolForge

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Related Compounds

[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate
CID 46649191
[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate
CID 46650759
[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate
CID 46648698
[1-oxo-1-(2-phenylanilino)propan-2-yl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate
CID 46648789
1,3-dimethyl-7-(3-oxobutyl)purine-2,6-dione
CID 10634405
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoate
CID 25339691
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoate
CID 25339694
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoate
CID 40795310
[(2R)-1-(benzhydrylamino)-1-oxopropan-2-yl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 25390284
[1-oxo-1-(propylamino)propan-2-yl] 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate
CID 46545170
3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(2R)-pentan-2-yl]propanamide
CID 27873487
7-[2-(4-acetylpiperazin-1-yl)ethyl]-1,3-dimethylpurine-2,6-dione
CID 31310638

Frequently Asked Questions

What is the IUPAC name of [1-(2-methylpropylamino)-1-oxopropan-2-yl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate?
The IUPAC name of [1-(2-methylpropylamino)-1-oxopropan-2-yl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate (CID 46648826) is [1-(2-methylpropylamino)-1-oxopropan-2-yl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate.
What is the SMILES notation for [1-(2-methylpropylamino)-1-oxopropan-2-yl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate?
The canonical SMILES for [1-(2-methylpropylamino)-1-oxopropan-2-yl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate is CC(C)CNC(=O)C(C)OC(=O)CCn1cnc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of [1-(2-methylpropylamino)-1-oxopropan-2-yl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate?
The InChIKey is OWUHDSQILWEHCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O5/c1-10(2)8-18-15(24)11(3)27-12(23)6-7-22-9-19-14-13(22)16(25)21(5)17(26)20(14)4/h9-11H,6-8H2,1-5H3,(H,18,24).
What are the key properties of [1-(2-methylpropylamino)-1-oxopropan-2-yl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate?
[1-(2-methylpropylamino)-1-oxopropan-2-yl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate has a molecular weight of 379.42 g/mol, XLogP of -0.47, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methylpropylamino)-1-oxopropan-2-yl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate is sourced from PubChem (CID 46648826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).