2-[carboxymethyl-[2-[(2-ethoxy-2-oxoethyl)-(2-hydroperoxy-2-oxoethyl)amino]ethyl]amino]acetic acid

C12H20N2O9 — CID 21260243

IUPAC2-[carboxymethyl-[2-[(2-ethoxy-2-oxoethyl)-(2-hydroperoxy-2-oxoethyl)amino]ethyl]amino]acetic acid
SMILESCCOC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)OO
InChIInChI=1S/C12H20N2O9/c1-2-22-11(19)7-14(8-12(20)23-21)4-3-13(5-9(15)16)6-10(17)18/h21H,2-8H2,1H3,(H,15,16)(H,17,18)
InChIKeyDBVFMAVOLNTCHU-UHFFFAOYSA-N
MW336.30 g/mol
LogP-1.66
Rot. Bonds12

About 2-[carboxymethyl-[2-[(2-ethoxy-2-oxoethyl)-(2-hydroperoxy-2-oxoethyl)amino]ethyl]amino]acetic acid

2-[carboxymethyl-[2-[(2-ethoxy-2-oxoethyl)-(2-hydroperoxy-2-oxoethyl)amino]ethyl]amino]acetic acid (PubChem CID 21260243) has the molecular formula C12H20N2O9 and a molecular weight of 336.30 g/mol. Its IUPAC name is 2-[carboxymethyl-[2-[(2-ethoxy-2-oxoethyl)-(2-hydroperoxy-2-oxoethyl)amino]ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-[2-[(2-ethoxy-2-oxoethyl)-(2-hydroperoxy-2-oxoethyl)amino]ethyl]amino]acetic acid
PubChem CID21260243
Molecular FormulaC12H20N2O9
Molecular Weight336.30 g/mol
Exact Mass336.12
IUPAC Name2-[carboxymethyl-[2-[(2-ethoxy-2-oxoethyl)-(2-hydroperoxy-2-oxoethyl)amino]ethyl]amino]acetic acid
SMILESCCOC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)OO
InChIInChI=1S/C12H20N2O9/c1-2-22-11(19)7-14(8-12(20)23-21)4-3-13(5-9(15)16)6-10(17)18/h21H,2-8H2,1H3,(H,15,16)(H,17,18)
InChIKeyDBVFMAVOLNTCHU-UHFFFAOYSA-N
XLogP-1.66
TPSA153.91 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.30
LogP ≤ 5-1.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-[carboxymethyl-[2-[(2-ethoxy-2-oxoethyl)-(2-hydroperoxy-2-oxoethyl)amino]ethyl]amino]acetic acid?
The IUPAC name of 2-[carboxymethyl-[2-[(2-ethoxy-2-oxoethyl)-(2-hydroperoxy-2-oxoethyl)amino]ethyl]amino]acetic acid (CID 21260243) is 2-[carboxymethyl-[2-[(2-ethoxy-2-oxoethyl)-(2-hydroperoxy-2-oxoethyl)amino]ethyl]amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl-[2-[(2-ethoxy-2-oxoethyl)-(2-hydroperoxy-2-oxoethyl)amino]ethyl]amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl-[2-[(2-ethoxy-2-oxoethyl)-(2-hydroperoxy-2-oxoethyl)amino]ethyl]amino]acetic acid is CCOC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)OO.
What is the InChIKey of 2-[carboxymethyl-[2-[(2-ethoxy-2-oxoethyl)-(2-hydroperoxy-2-oxoethyl)amino]ethyl]amino]acetic acid?
The InChIKey is DBVFMAVOLNTCHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O9/c1-2-22-11(19)7-14(8-12(20)23-21)4-3-13(5-9(15)16)6-10(17)18/h21H,2-8H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-[carboxymethyl-[2-[(2-ethoxy-2-oxoethyl)-(2-hydroperoxy-2-oxoethyl)amino]ethyl]amino]acetic acid?
2-[carboxymethyl-[2-[(2-ethoxy-2-oxoethyl)-(2-hydroperoxy-2-oxoethyl)amino]ethyl]amino]acetic acid has a molecular weight of 336.30 g/mol, XLogP of -1.66, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-[2-[(2-ethoxy-2-oxoethyl)-(2-hydroperoxy-2-oxoethyl)amino]ethyl]amino]acetic acid is sourced from PubChem (CID 21260243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).