2-[3,5-bis(1-ethoxy-1-oxopropan-2-yl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid

C16H23N3O9 — CID 139846070

IUPAC2-[3,5-bis(1-ethoxy-1-oxopropan-2-yl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid
SMILESCCOC(=O)C(C)n1c(=O)n(C(C)C(=O)O)c(=O)n(C(C)C(=O)OCC)c1=O
InChIInChI=1S/C16H23N3O9/c1-6-27-12(22)9(4)18-14(24)17(8(3)11(20)21)15(25)19(16(18)26)10(5)13(23)28-7-2/h8-10H,6-7H2,1-5H3,(H,20,21)
InChIKeyWCUARKLXMYYJJD-UHFFFAOYSA-N
MW401.37 g/mol
LogP-0.93
Rot. Bonds8

About 2-[3,5-bis(1-ethoxy-1-oxopropan-2-yl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid

2-[3,5-bis(1-ethoxy-1-oxopropan-2-yl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid (PubChem CID 139846070) has the molecular formula C16H23N3O9 and a molecular weight of 401.37 g/mol. Its IUPAC name is 2-[3,5-bis(1-ethoxy-1-oxopropan-2-yl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[3,5-bis(1-ethoxy-1-oxopropan-2-yl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid
PubChem CID139846070
Molecular FormulaC16H23N3O9
Molecular Weight401.37 g/mol
Exact Mass401.14
IUPAC Name2-[3,5-bis(1-ethoxy-1-oxopropan-2-yl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid
SMILESCCOC(=O)C(C)n1c(=O)n(C(C)C(=O)O)c(=O)n(C(C)C(=O)OCC)c1=O
InChIInChI=1S/C16H23N3O9/c1-6-27-12(22)9(4)18-14(24)17(8(3)11(20)21)15(25)19(16(18)26)10(5)13(23)28-7-2/h8-10H,6-7H2,1-5H3,(H,20,21)
InChIKeyWCUARKLXMYYJJD-UHFFFAOYSA-N
XLogP-0.93
TPSA155.90 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.37
LogP ≤ 5-0.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

ethyl 2-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)propanoate
CID 64864135
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CID 97312210
(3R)-4-ethoxy-2,3-dimethyl-4-oxobutanoic acid
CID 150582435
1-(1-ethoxy-1-oxopropan-2-yl)-2-oxo-3H-benzimidazole-5-carboxylic acid
CID 61498727
4-bromo-1-(1-ethoxy-1-oxopropan-2-yl)pyrrole-2-carboxylic acid
CID 114604406
2-[1-(1-ethoxy-1-oxopropan-2-yl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
CID 64863203
ethyl (2R)-2-(3,4,5-tribromopyrazol-1-yl)propanoate
CID 94863166
ethyl (2S)-2-(2-oxo-1-pyridinyl)propanoate
CID 66650045
(2R)-2-(4-ethoxycarbonylpiperazin-1-yl)propanoic acid
CID 94396893
ethane;4-ethoxy-3-methyl-4-oxobutanoic acid
CID 122506118
2-ethoxycarbonyl-3-methylpentanoic acid
CID 53414267
2-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)-3-methylpentanoic acid
CID 103429652

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(1-ethoxy-1-oxopropan-2-yl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid?
The IUPAC name of 2-[3,5-bis(1-ethoxy-1-oxopropan-2-yl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid (CID 139846070) is 2-[3,5-bis(1-ethoxy-1-oxopropan-2-yl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid.
What is the SMILES notation for 2-[3,5-bis(1-ethoxy-1-oxopropan-2-yl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid?
The canonical SMILES for 2-[3,5-bis(1-ethoxy-1-oxopropan-2-yl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid is CCOC(=O)C(C)n1c(=O)n(C(C)C(=O)O)c(=O)n(C(C)C(=O)OCC)c1=O.
What is the InChIKey of 2-[3,5-bis(1-ethoxy-1-oxopropan-2-yl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid?
The InChIKey is WCUARKLXMYYJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O9/c1-6-27-12(22)9(4)18-14(24)17(8(3)11(20)21)15(25)19(16(18)26)10(5)13(23)28-7-2/h8-10H,6-7H2,1-5H3,(H,20,21).
What are the key properties of 2-[3,5-bis(1-ethoxy-1-oxopropan-2-yl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid?
2-[3,5-bis(1-ethoxy-1-oxopropan-2-yl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid has a molecular weight of 401.37 g/mol, XLogP of -0.93, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(1-ethoxy-1-oxopropan-2-yl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid is sourced from PubChem (CID 139846070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).