2-[[2-[carboxymethyl-[2-[carboxymethyl(2-hydroperoxyethyl)amino]cyclohexyl]amino]cyclohexyl]-ethylamino]acetic acid

C22H39N3O8 — CID 54265097

IUPAC2-[[2-[carboxymethyl-[2-[carboxymethyl(2-hydroperoxyethyl)amino]cyclohexyl]amino]cyclohexyl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C1CCCCC1N(CC(=O)O)C1CCCCC1N(CCOO)CC(=O)O
InChIInChI=1S/C22H39N3O8/c1-2-23(13-20(26)27)16-7-3-5-9-18(16)25(15-22(30)31)19-10-6-4-8-17(19)24(11-12-33-32)14-21(28)29/h16-19,32H,2-15H2,1H3,(H,26,27)(H,28,29)(H,30,31)
InChIKeyXCPJHSTWBPOSFR-UHFFFAOYSA-N
MW473.57 g/mol
LogP1.28
Rot. Bonds14

About 2-[[2-[carboxymethyl-[2-[carboxymethyl(2-hydroperoxyethyl)amino]cyclohexyl]amino]cyclohexyl]-ethylamino]acetic acid

2-[[2-[carboxymethyl-[2-[carboxymethyl(2-hydroperoxyethyl)amino]cyclohexyl]amino]cyclohexyl]-ethylamino]acetic acid (PubChem CID 54265097) has the molecular formula C22H39N3O8 and a molecular weight of 473.57 g/mol. Its IUPAC name is 2-[[2-[carboxymethyl-[2-[carboxymethyl(2-hydroperoxyethyl)amino]cyclohexyl]amino]cyclohexyl]-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-[carboxymethyl-[2-[carboxymethyl(2-hydroperoxyethyl)amino]cyclohexyl]amino]cyclohexyl]-ethylamino]acetic acid
PubChem CID54265097
Molecular FormulaC22H39N3O8
Molecular Weight473.57 g/mol
Exact Mass473.27
IUPAC Name2-[[2-[carboxymethyl-[2-[carboxymethyl(2-hydroperoxyethyl)amino]cyclohexyl]amino]cyclohexyl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C1CCCCC1N(CC(=O)O)C1CCCCC1N(CCOO)CC(=O)O
InChIInChI=1S/C22H39N3O8/c1-2-23(13-20(26)27)16-7-3-5-9-18(16)25(15-22(30)31)19-10-6-4-8-17(19)24(11-12-33-32)14-21(28)29/h16-19,32H,2-15H2,1H3,(H,26,27)(H,28,29)(H,30,31)
InChIKeyXCPJHSTWBPOSFR-UHFFFAOYSA-N
XLogP1.28
TPSA151.08 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 51.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[carboxymethyl-[2-[carboxymethyl(2-hydroperoxyethyl)amino]cyclohexyl]amino]cyclohexyl]-ethylamino]acetic acid?
The IUPAC name of 2-[[2-[carboxymethyl-[2-[carboxymethyl(2-hydroperoxyethyl)amino]cyclohexyl]amino]cyclohexyl]-ethylamino]acetic acid (CID 54265097) is 2-[[2-[carboxymethyl-[2-[carboxymethyl(2-hydroperoxyethyl)amino]cyclohexyl]amino]cyclohexyl]-ethylamino]acetic acid.
What is the SMILES notation for 2-[[2-[carboxymethyl-[2-[carboxymethyl(2-hydroperoxyethyl)amino]cyclohexyl]amino]cyclohexyl]-ethylamino]acetic acid?
The canonical SMILES for 2-[[2-[carboxymethyl-[2-[carboxymethyl(2-hydroperoxyethyl)amino]cyclohexyl]amino]cyclohexyl]-ethylamino]acetic acid is CCN(CC(=O)O)C1CCCCC1N(CC(=O)O)C1CCCCC1N(CCOO)CC(=O)O.
What is the InChIKey of 2-[[2-[carboxymethyl-[2-[carboxymethyl(2-hydroperoxyethyl)amino]cyclohexyl]amino]cyclohexyl]-ethylamino]acetic acid?
The InChIKey is XCPJHSTWBPOSFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N3O8/c1-2-23(13-20(26)27)16-7-3-5-9-18(16)25(15-22(30)31)19-10-6-4-8-17(19)24(11-12-33-32)14-21(28)29/h16-19,32H,2-15H2,1H3,(H,26,27)(H,28,29)(H,30,31).
What are the key properties of 2-[[2-[carboxymethyl-[2-[carboxymethyl(2-hydroperoxyethyl)amino]cyclohexyl]amino]cyclohexyl]-ethylamino]acetic acid?
2-[[2-[carboxymethyl-[2-[carboxymethyl(2-hydroperoxyethyl)amino]cyclohexyl]amino]cyclohexyl]-ethylamino]acetic acid has a molecular weight of 473.57 g/mol, XLogP of 1.28, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[carboxymethyl-[2-[carboxymethyl(2-hydroperoxyethyl)amino]cyclohexyl]amino]cyclohexyl]-ethylamino]acetic acid is sourced from PubChem (CID 54265097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).