2-[3,5-bis(1-carboxybutyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]pentanoic acid

C18H27N3O9 — CID 139846064

IUPAC2-[3,5-bis(1-carboxybutyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]pentanoic acid
SMILESCCCC(C(=O)O)n1c(=O)n(C(CCC)C(=O)O)c(=O)n(C(CCC)C(=O)O)c1=O
InChIInChI=1S/C18H27N3O9/c1-4-7-10(13(22)23)19-16(28)20(11(8-5-2)14(24)25)18(30)21(17(19)29)12(9-6-3)15(26)27/h10-12H,4-9H2,1-3H3,(H,22,23)(H,24,25)(H,26,27)
InChIKeyUQLLOVOVUFNBGT-UHFFFAOYSA-N
MW429.43 g/mol
LogP0.45
Rot. Bonds12

About 2-[3,5-bis(1-carboxybutyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]pentanoic acid

2-[3,5-bis(1-carboxybutyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]pentanoic acid (PubChem CID 139846064) has the molecular formula C18H27N3O9 and a molecular weight of 429.43 g/mol. Its IUPAC name is 2-[3,5-bis(1-carboxybutyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]pentanoic acid.

Molecular Properties

Compound Name2-[3,5-bis(1-carboxybutyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]pentanoic acid
PubChem CID139846064
Molecular FormulaC18H27N3O9
Molecular Weight429.43 g/mol
Exact Mass429.17
IUPAC Name2-[3,5-bis(1-carboxybutyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]pentanoic acid
SMILESCCCC(C(=O)O)n1c(=O)n(C(CCC)C(=O)O)c(=O)n(C(CCC)C(=O)O)c1=O
InChIInChI=1S/C18H27N3O9/c1-4-7-10(13(22)23)19-16(28)20(11(8-5-2)14(24)25)18(30)21(17(19)29)12(9-6-3)15(26)27/h10-12H,4-9H2,1-3H3,(H,22,23)(H,24,25)(H,26,27)
InChIKeyUQLLOVOVUFNBGT-UHFFFAOYSA-N
XLogP0.45
TPSA177.90 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.43
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[3,5-bis(1-carboxybutyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]pentanoic acid with MolForge

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Related Compounds

2-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)pentanoic acid
CID 62931902
2-(3-methyl-2,5-dioxopyrrolidin-1-yl)pentanoic acid
CID 61036813
2-(7,9-dioxo-8-azaspiro[4.5]decan-8-yl)pentanoic acid
CID 61071302
2-[11-(1-carboxypentyl)-4,6,10,12-tetraoxo-2,8-dithia-5,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-5-yl]hexanoic acid
CID 68620304
2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)pentanoic acid
CID 4179650
2-(2-oxo-1-pyridinyl)pentanoic acid
CID 82032055
2-(azepan-1-yl)pentanoic acid
CID 43866463
(2S)-2-[(3aR,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]pentanoic acid
CID 6558440
2-(3-methyl-2-oxo-1-pyridinyl)pentanoic acid
CID 82032056
2-(3,5-dioxothiomorpholin-4-yl)hexanoic acid
CID 104570388
2-(3-methylidene-2-oxopiperidin-1-yl)pentanoic acid
CID 12698988
2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)pentanoic acid
CID 83042036

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(1-carboxybutyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]pentanoic acid?
The IUPAC name of 2-[3,5-bis(1-carboxybutyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]pentanoic acid (CID 139846064) is 2-[3,5-bis(1-carboxybutyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]pentanoic acid.
What is the SMILES notation for 2-[3,5-bis(1-carboxybutyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]pentanoic acid?
The canonical SMILES for 2-[3,5-bis(1-carboxybutyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]pentanoic acid is CCCC(C(=O)O)n1c(=O)n(C(CCC)C(=O)O)c(=O)n(C(CCC)C(=O)O)c1=O.
What is the InChIKey of 2-[3,5-bis(1-carboxybutyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]pentanoic acid?
The InChIKey is UQLLOVOVUFNBGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O9/c1-4-7-10(13(22)23)19-16(28)20(11(8-5-2)14(24)25)18(30)21(17(19)29)12(9-6-3)15(26)27/h10-12H,4-9H2,1-3H3,(H,22,23)(H,24,25)(H,26,27).
What are the key properties of 2-[3,5-bis(1-carboxybutyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]pentanoic acid?
2-[3,5-bis(1-carboxybutyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]pentanoic acid has a molecular weight of 429.43 g/mol, XLogP of 0.45, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(1-carboxybutyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]pentanoic acid is sourced from PubChem (CID 139846064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).