2-[[2-[bis(hydroperoxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid

C12H22N2O8 — CID 23594176

IUPAC2-[[2-[bis(hydroperoxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)C1CCCCC1N(COO)COO
InChIInChI=1S/C12H22N2O8/c15-11(16)5-13(6-12(17)18)9-3-1-2-4-10(9)14(7-21-19)8-22-20/h9-10,19-20H,1-8H2,(H,15,16)(H,17,18)
InChIKeyWSSWTAMQRANEMV-UHFFFAOYSA-N
MW322.31 g/mol
LogP-0.04
Rot. Bonds10

About 2-[[2-[bis(hydroperoxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid

2-[[2-[bis(hydroperoxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid (PubChem CID 23594176) has the molecular formula C12H22N2O8 and a molecular weight of 322.31 g/mol. Its IUPAC name is 2-[[2-[bis(hydroperoxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[bis(hydroperoxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid
PubChem CID23594176
Molecular FormulaC12H22N2O8
Molecular Weight322.31 g/mol
Exact Mass322.14
IUPAC Name2-[[2-[bis(hydroperoxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)C1CCCCC1N(COO)COO
InChIInChI=1S/C12H22N2O8/c15-11(16)5-13(6-12(17)18)9-3-1-2-4-10(9)14(7-21-19)8-22-20/h9-10,19-20H,1-8H2,(H,15,16)(H,17,18)
InChIKeyWSSWTAMQRANEMV-UHFFFAOYSA-N
XLogP-0.04
TPSA140.00 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.31
LogP ≤ 5-0.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2-[[(1R,2R)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid;hydrate
CID 2723844
2-[[2-[carboxymethyl-[2-[carboxymethyl(2-hydroperoxyethyl)amino]cyclohexyl]amino]cyclohexyl]-ethylamino]acetic acid
CID 54265097
2-[carboxymethyl-[2-[2,2-dimethylpropyl(ethyl)amino]cyclohexyl]amino]acetic acid
CID 58038728
2-[[(1R,2R)-2-[bis[2-(2-hydroxyethylamino)-2-oxoethyl]amino]cyclohexyl]-(carboxymethyl)amino]acetic acid
CID 22853584
2-[2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]ethyl-(2-oxoethyl)amino]acetic acid
CID 166074882
2-[[(1R,2R)-2-[[2-[2-[[2-[[(1R,2R)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetyl]amino]ethylamino]-2-oxoethyl]-(carboxymethyl)amino]cyclohexyl]-(2-oxopropyl)amino]acetic acid
CID 167678704
2-[[(1R,2R)-2-[[2-[2-[[2-[[(1R,2R)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetyl]amino]ethylamino]-2-oxoethyl]-(carboxymethyl)amino]cyclohexyl]-(carboxylatomethyl)amino]acetate
CID 163761702
2-[[2-[carboxymethyl-[2-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]amino]cyclohexyl]-[2-[(5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]amino]acetic acid
CID 145143463
3-[[2-[bis(2-carboxyethyl)amino]cyclohexyl]-(2-carboxyethyl)amino]propanoic acid
CID 19806436
tetrasodium;2-[[2-[bis(carboxylatomethyl)amino]cyclohexyl]-(carboxylatomethyl)amino]acetate
CID 10455576
2-[ethyl-(2-methylcyclohexyl)amino]acetic acid
CID 65063082
2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[2-[[[(1R,2R)-2-[bis(formyloxymethyl)amino]cyclohexyl]-(formyloxymethyl)amino]methyl]heptyl]amino]acetic acid
CID 158670083

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[bis(hydroperoxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid?
The IUPAC name of 2-[[2-[bis(hydroperoxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid (CID 23594176) is 2-[[2-[bis(hydroperoxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid.
What is the SMILES notation for 2-[[2-[bis(hydroperoxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid?
The canonical SMILES for 2-[[2-[bis(hydroperoxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid is O=C(O)CN(CC(=O)O)C1CCCCC1N(COO)COO.
What is the InChIKey of 2-[[2-[bis(hydroperoxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid?
The InChIKey is WSSWTAMQRANEMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O8/c15-11(16)5-13(6-12(17)18)9-3-1-2-4-10(9)14(7-21-19)8-22-20/h9-10,19-20H,1-8H2,(H,15,16)(H,17,18).
What are the key properties of 2-[[2-[bis(hydroperoxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid?
2-[[2-[bis(hydroperoxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid has a molecular weight of 322.31 g/mol, XLogP of -0.04, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[bis(hydroperoxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid is sourced from PubChem (CID 23594176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).