2-[3,5-bis[2-(2-aminoacetyl)oxyethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 2-aminoacetate

C15H24N6O9 — CID 66697832

IUPAC2-[3,5-bis[2-(2-aminoacetyl)oxyethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 2-aminoacetate
SMILESNCC(=O)OCCn1c(=O)n(CCOC(=O)CN)c(=O)n(CCOC(=O)CN)c1=O
InChIInChI=1S/C15H24N6O9/c16-7-10(22)28-4-1-19-13(25)20(2-5-29-11(23)8-17)15(27)21(14(19)26)3-6-30-12(24)9-18/h1-9,16-18H2
InChIKeyDVVYGNCPRVOWME-UHFFFAOYSA-N
MW432.39 g/mol
LogP-5.32
Rot. Bonds12

About 2-[3,5-bis[2-(2-aminoacetyl)oxyethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 2-aminoacetate

2-[3,5-bis[2-(2-aminoacetyl)oxyethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 2-aminoacetate (PubChem CID 66697832) has the molecular formula C15H24N6O9 and a molecular weight of 432.39 g/mol. Its IUPAC name is 2-[3,5-bis[2-(2-aminoacetyl)oxyethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 2-aminoacetate.

Molecular Properties

Compound Name2-[3,5-bis[2-(2-aminoacetyl)oxyethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 2-aminoacetate
PubChem CID66697832
Molecular FormulaC15H24N6O9
Molecular Weight432.39 g/mol
Exact Mass432.16
IUPAC Name2-[3,5-bis[2-(2-aminoacetyl)oxyethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 2-aminoacetate
SMILESNCC(=O)OCCn1c(=O)n(CCOC(=O)CN)c(=O)n(CCOC(=O)CN)c1=O
InChIInChI=1S/C15H24N6O9/c16-7-10(22)28-4-1-19-13(25)20(2-5-29-11(23)8-17)15(27)21(14(19)26)3-6-30-12(24)9-18/h1-9,16-18H2
InChIKeyDVVYGNCPRVOWME-UHFFFAOYSA-N
XLogP-5.32
TPSA222.96 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.39
LogP ≤ 5-5.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 2-[3,5-bis[2-(2-aminoacetyl)oxyethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 2-aminoacetate with MolForge

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Related Compounds

(2,4,6-Trioxo-1,3,5-triazinane-1,3,5-triyl)tri(ethane-2,1-diyl) triacetate
CID 21535324
Ethyl 2-[3,5-bis(2-ethoxy-2-oxoethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetate
CID 14956737
Ethyl 2-[3-(2-ethoxy-2-oxoethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetate
CID 15129117
2-(2,4,6-Trioxo-1,3,5-triazinan-1-yl)ethyl acetate
CID 20208909
2-[3,5-bis[2-(methylcarbamoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N-methylcarbamate
CID 59245413
2-[3,5-Bis[2-(2-aminoacetyl)oxyethyl]-2,4,6-trihydroxy-1,3,5-triazinan-1-yl]ethyl 2-aminoacetate
CID 69748250
Ethyl 2-(2,4,6-trioxo-1,3,5-triazinan-1-yl)acetate
CID 140973153
2-[3-(2-Acetyloxyethyl)-5-ethyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl acetate;ethane
CID 144482649
2-[3,5-Bis(2-ethoxy-2-oxoethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetic acid
CID 145749003
Ethyl 2-(morpholine-4-carbonylamino)acetate
CID 3120456
methyl (2S)-1-methyl-3-(methylcarbamoyl)-4,6-dioxo-1,3,5-triazinane-2-carboxylate
CID 125509047
methyl (2R)-1-methyl-3-(methylcarbamoyl)-4,6-dioxo-1,3,5-triazinane-2-carboxylate
CID 125509049

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis[2-(2-aminoacetyl)oxyethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 2-aminoacetate?
The IUPAC name of 2-[3,5-bis[2-(2-aminoacetyl)oxyethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 2-aminoacetate (CID 66697832) is 2-[3,5-bis[2-(2-aminoacetyl)oxyethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 2-aminoacetate.
What is the SMILES notation for 2-[3,5-bis[2-(2-aminoacetyl)oxyethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 2-aminoacetate?
The canonical SMILES for 2-[3,5-bis[2-(2-aminoacetyl)oxyethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 2-aminoacetate is NCC(=O)OCCn1c(=O)n(CCOC(=O)CN)c(=O)n(CCOC(=O)CN)c1=O.
What is the InChIKey of 2-[3,5-bis[2-(2-aminoacetyl)oxyethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 2-aminoacetate?
The InChIKey is DVVYGNCPRVOWME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N6O9/c16-7-10(22)28-4-1-19-13(25)20(2-5-29-11(23)8-17)15(27)21(14(19)26)3-6-30-12(24)9-18/h1-9,16-18H2.
What are the key properties of 2-[3,5-bis[2-(2-aminoacetyl)oxyethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 2-aminoacetate?
2-[3,5-bis[2-(2-aminoacetyl)oxyethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 2-aminoacetate has a molecular weight of 432.39 g/mol, XLogP of -5.32, 12 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis[2-(2-aminoacetyl)oxyethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 2-aminoacetate is sourced from PubChem (CID 66697832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).