3-[3,5-bis(2-carboxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid;4-[3,5-bis(3-carboxypropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]butanoic acid;3-[3-(2-carboxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid

C36H47N9O25 — CID 161353984

IUPAC3-[3,5-bis(2-carboxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid;4-[3,5-bis(3-carboxypropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]butanoic acid;3-[3-(2-carboxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid
SMILESO=C(O)CCCn1c(=O)n(CCCC(=O)O)c(=O)n(CCCC(=O)O)c1=O.O=C(O)CCn1c(=O)[nH]c(=O)n(CCC(=O)O)c1=O.O=C(O)CCn1c(=O)n(CCC(=O)O)c(=O)n(CCC(=O)O)c1=O
InChIInChI=1S/C15H21N3O9.C12H15N3O9.C9H11N3O7/c19-10(20)4-1-7-16-13(25)17(8-2-5-11(21)22)15(27)18(14(16)26)9-3-6-12(23)24;16-7(17)1-4-13-10(22)14(5-2-8(18)19)12(24)15(11(13)23)6-3-9(20)21;13-5(14)1-3-11-7(17)10-8(18)12(9(11)19)4-2-6(15)16/h1-9H2,(H,19,20)(H,21,22)(H,23,24);1-6H2,(H,16,17)(H,18,19)(H,20,21);1-4H2,(H,13,14)(H,15,16)(H,10,17,18)
InChIKeyVOHFINALCRDSMV-UHFFFAOYSA-N
MW1005.81 g/mol
LogP-5.99
Rot. Bonds27

About 3-[3,5-bis(2-carboxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid;4-[3,5-bis(3-carboxypropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]butanoic acid;3-[3-(2-carboxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid

3-[3,5-bis(2-carboxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid;4-[3,5-bis(3-carboxypropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]butanoic acid;3-[3-(2-carboxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid (PubChem CID 161353984) has the molecular formula C36H47N9O25 and a molecular weight of 1005.81 g/mol. Its IUPAC name is 3-[3,5-bis(2-carboxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid;4-[3,5-bis(3-carboxypropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]butanoic acid;3-[3-(2-carboxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3,5-bis(2-carboxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid;4-[3,5-bis(3-carboxypropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]butanoic acid;3-[3-(2-carboxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid
PubChem CID161353984
Molecular FormulaC36H47N9O25
Molecular Weight1005.81 g/mol
Exact Mass1005.27
IUPAC Name3-[3,5-bis(2-carboxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid;4-[3,5-bis(3-carboxypropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]butanoic acid;3-[3-(2-carboxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid
SMILESO=C(O)CCCn1c(=O)n(CCCC(=O)O)c(=O)n(CCCC(=O)O)c1=O.O=C(O)CCn1c(=O)[nH]c(=O)n(CCC(=O)O)c1=O.O=C(O)CCn1c(=O)n(CCC(=O)O)c(=O)n(CCC(=O)O)c1=O
InChIInChI=1S/C15H21N3O9.C12H15N3O9.C9H11N3O7/c19-10(20)4-1-7-16-13(25)17(8-2-5-11(21)22)15(27)18(14(16)26)9-3-6-12(23)24;16-7(17)1-4-13-10(22)14(5-2-8(18)19)12(24)15(11(13)23)6-3-9(20)21;13-5(14)1-3-11-7(17)10-8(18)12(9(11)19)4-2-6(15)16/h1-9H2,(H,19,20)(H,21,22)(H,23,24);1-6H2,(H,16,17)(H,18,19)(H,20,21);1-4H2,(H,13,14)(H,15,16)(H,10,17,18)
InChIKeyVOHFINALCRDSMV-UHFFFAOYSA-N
XLogP-5.99
TPSA507.26 Ų
H-Bond Donors9
H-Bond Acceptors25
Rotatable Bonds27
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001005.81
LogP ≤ 5-5.99
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1025

Analyze 3-[3,5-bis(2-carboxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid;4-[3,5-bis(3-carboxypropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]butanoic acid;3-[3-(2-carboxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid with MolForge

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Related Compounds

3-[3-(2-carboxyethyl)-2,4,6-trioxo-5-propyl-1,3,5-triazinan-1-yl]propanoic acid
CID 59141687
1,3-bis[3-(2-hydroxyethylsulfanyl)propyl]-1,3,5-triazinane-2,4,6-trione
CID 156903007
4-(5-nitro-2-oxo-3H-benzimidazol-1-yl)butanoic acid
CID 23266454
CID 70523740
CID 70523740
5-(2,5-dihydroxypyrrol-1-yl)pentanoic acid
CID 54349223
3-(5,6-difluoro-2-oxo-3H-benzimidazol-1-yl)propanoic acid
CID 55230407
3-[3-(2-carboxyethyl)-5-(3,3-dimethylbutanoyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid
CID 121434494
5-[2-(4-carboxybutyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]pentanoic acid
CID 102274603
4-(2-oxo-1H-imidazol-3-yl)butanoic acid
CID 82412574
4-(3-cyano-4,6-dimethyl-2-oxo-1-pyridinyl)butanoic acid
CID 84616792
3-[1,3-bis(2-carboxyethyl)-2,6-dioxo-7H-purin-8-yl]propanoic acid
CID 175147253
3-(6-hydroxy-2,4-dioxo-1H-quinazolin-3-yl)propanoic acid
CID 117262745

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis(2-carboxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid;4-[3,5-bis(3-carboxypropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]butanoic acid;3-[3-(2-carboxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid?
The IUPAC name of 3-[3,5-bis(2-carboxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid;4-[3,5-bis(3-carboxypropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]butanoic acid;3-[3-(2-carboxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid (CID 161353984) is 3-[3,5-bis(2-carboxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid;4-[3,5-bis(3-carboxypropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]butanoic acid;3-[3-(2-carboxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid.
What is the SMILES notation for 3-[3,5-bis(2-carboxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid;4-[3,5-bis(3-carboxypropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]butanoic acid;3-[3-(2-carboxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid?
The canonical SMILES for 3-[3,5-bis(2-carboxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid;4-[3,5-bis(3-carboxypropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]butanoic acid;3-[3-(2-carboxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid is O=C(O)CCCn1c(=O)n(CCCC(=O)O)c(=O)n(CCCC(=O)O)c1=O.O=C(O)CCn1c(=O)[nH]c(=O)n(CCC(=O)O)c1=O.O=C(O)CCn1c(=O)n(CCC(=O)O)c(=O)n(CCC(=O)O)c1=O.
What is the InChIKey of 3-[3,5-bis(2-carboxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid;4-[3,5-bis(3-carboxypropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]butanoic acid;3-[3-(2-carboxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid?
The InChIKey is VOHFINALCRDSMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O9.C12H15N3O9.C9H11N3O7/c19-10(20)4-1-7-16-13(25)17(8-2-5-11(21)22)15(27)18(14(16)26)9-3-6-12(23)24;16-7(17)1-4-13-10(22)14(5-2-8(18)19)12(24)15(11(13)23)6-3-9(20)21;13-5(14)1-3-11-7(17)10-8(18)12(9(11)19)4-2-6(15)16/h1-9H2,(H,19,20)(H,21,22)(H,23,24);1-6H2,(H,16,17)(H,18,19)(H,20,21);1-4H2,(H,13,14)(H,15,16)(H,10,17,18).
What are the key properties of 3-[3,5-bis(2-carboxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid;4-[3,5-bis(3-carboxypropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]butanoic acid;3-[3-(2-carboxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid?
3-[3,5-bis(2-carboxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid;4-[3,5-bis(3-carboxypropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]butanoic acid;3-[3-(2-carboxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid has a molecular weight of 1005.81 g/mol, XLogP of -5.99, 27 rotatable bonds, 9 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis(2-carboxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid;4-[3,5-bis(3-carboxypropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]butanoic acid;3-[3-(2-carboxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid is sourced from PubChem (CID 161353984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).