2-[[2-[[2-[(2-azaniumylacetyl)amino]acetyl]amino]acetyl]amino]acetate

C16H28N8O10 — CID 139198513

IUPAC2-[[2-[[2-[(2-azaniumylacetyl)amino]acetyl]amino]acetyl]amino]acetate
SMILES[NH3+]CC(=O)NCC(=O)NCC(=O)NCC(=O)[O-].[NH3+]CC(=O)NCC(=O)NCC(=O)NCC(=O)[O-]
InChIInChI=1S/2C8H14N4O5/c2*9-1-5(13)10-2-6(14)11-3-7(15)12-4-8(16)17/h2*1-4,9H2,(H,10,13)(H,11,14)(H,12,15)(H,16,17)
InChIKeyRBFHPSWPFCAQOU-UHFFFAOYSA-N
MW492.45 g/mol
LogP-11.35
Rot. Bonds14

About 2-[[2-[[2-[(2-azaniumylacetyl)amino]acetyl]amino]acetyl]amino]acetate

2-[[2-[[2-[(2-azaniumylacetyl)amino]acetyl]amino]acetyl]amino]acetate (PubChem CID 139198513) has the molecular formula C16H28N8O10 and a molecular weight of 492.45 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-azaniumylacetyl)amino]acetyl]amino]acetyl]amino]acetate.

Molecular Properties

Compound Name2-[[2-[[2-[(2-azaniumylacetyl)amino]acetyl]amino]acetyl]amino]acetate
PubChem CID139198513
Molecular FormulaC16H28N8O10
Molecular Weight492.45 g/mol
Exact Mass492.19
IUPAC Name2-[[2-[[2-[(2-azaniumylacetyl)amino]acetyl]amino]acetyl]amino]acetate
SMILES[NH3+]CC(=O)NCC(=O)NCC(=O)NCC(=O)[O-].[NH3+]CC(=O)NCC(=O)NCC(=O)NCC(=O)[O-]
InChIInChI=1S/2C8H14N4O5/c2*9-1-5(13)10-2-6(14)11-3-7(15)12-4-8(16)17/h2*1-4,9H2,(H,10,13)(H,11,14)(H,12,15)(H,16,17)
InChIKeyRBFHPSWPFCAQOU-UHFFFAOYSA-N
XLogP-11.35
TPSA310.14 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.45
LogP ≤ 5-11.35
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

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Related Compounds

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CID 139058986
oxygen(2-);2-[[2-[[2-[(2-sulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetate;technetium-99
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CID 23278182
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CID 6992508
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[2-(carboxymethylamino)-2-oxoethyl]azanium;phosphenic acid
CID 139053959
zinc bis(2-(butanoylamino)acetate)
CID 157281731
2-[[2-(methylazaniumyl)acetyl]amino]acetate
CID 7021858
2-[[2-[[(2S)-2-azaniumyl-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetate
CID 7019094
2-[[(2S)-5-amino-2-[(2-azaniumylacetyl)amino]-5-oxopentanoyl]amino]acetate
CID 7020054
[2-(ethylamino)-2-oxoethyl]azanium
CID 7128769
sodium 2-(carboxyamino)acetate
CID 58758121

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-azaniumylacetyl)amino]acetyl]amino]acetyl]amino]acetate?
The IUPAC name of 2-[[2-[[2-[(2-azaniumylacetyl)amino]acetyl]amino]acetyl]amino]acetate (CID 139198513) is 2-[[2-[[2-[(2-azaniumylacetyl)amino]acetyl]amino]acetyl]amino]acetate.
What is the SMILES notation for 2-[[2-[[2-[(2-azaniumylacetyl)amino]acetyl]amino]acetyl]amino]acetate?
The canonical SMILES for 2-[[2-[[2-[(2-azaniumylacetyl)amino]acetyl]amino]acetyl]amino]acetate is [NH3+]CC(=O)NCC(=O)NCC(=O)NCC(=O)[O-].[NH3+]CC(=O)NCC(=O)NCC(=O)NCC(=O)[O-].
What is the InChIKey of 2-[[2-[[2-[(2-azaniumylacetyl)amino]acetyl]amino]acetyl]amino]acetate?
The InChIKey is RBFHPSWPFCAQOU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H14N4O5/c2*9-1-5(13)10-2-6(14)11-3-7(15)12-4-8(16)17/h2*1-4,9H2,(H,10,13)(H,11,14)(H,12,15)(H,16,17).
What are the key properties of 2-[[2-[[2-[(2-azaniumylacetyl)amino]acetyl]amino]acetyl]amino]acetate?
2-[[2-[[2-[(2-azaniumylacetyl)amino]acetyl]amino]acetyl]amino]acetate has a molecular weight of 492.45 g/mol, XLogP of -11.35, 14 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2-azaniumylacetyl)amino]acetyl]amino]acetyl]amino]acetate is sourced from PubChem (CID 139198513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).