2-[2-[2-(1-carboxy-3-hydroperoxypropoxy)ethylamino]ethoxy]butanedioic acid

C12H21NO10 — CID 21134481

IUPAC2-[2-[2-(1-carboxy-3-hydroperoxypropoxy)ethylamino]ethoxy]butanedioic acid
SMILESO=C(O)CC(OCCNCCOC(CCOO)C(=O)O)C(=O)O
InChIInChI=1S/C12H21NO10/c14-10(15)7-9(12(18)19)22-6-3-13-2-5-21-8(11(16)17)1-4-23-20/h8-9,13,20H,1-7H2,(H,14,15)(H,16,17)(H,18,19)
InChIKeyNNZPUCSFIFVXQZ-UHFFFAOYSA-N
MW339.30 g/mol
LogP-1.13
Rot. Bonds15

About 2-[2-[2-(1-carboxy-3-hydroperoxypropoxy)ethylamino]ethoxy]butanedioic acid

2-[2-[2-(1-carboxy-3-hydroperoxypropoxy)ethylamino]ethoxy]butanedioic acid (PubChem CID 21134481) has the molecular formula C12H21NO10 and a molecular weight of 339.30 g/mol. Its IUPAC name is 2-[2-[2-(1-carboxy-3-hydroperoxypropoxy)ethylamino]ethoxy]butanedioic acid.

Molecular Properties

Compound Name2-[2-[2-(1-carboxy-3-hydroperoxypropoxy)ethylamino]ethoxy]butanedioic acid
PubChem CID21134481
Molecular FormulaC12H21NO10
Molecular Weight339.30 g/mol
Exact Mass339.12
IUPAC Name2-[2-[2-(1-carboxy-3-hydroperoxypropoxy)ethylamino]ethoxy]butanedioic acid
SMILESO=C(O)CC(OCCNCCOC(CCOO)C(=O)O)C(=O)O
InChIInChI=1S/C12H21NO10/c14-10(15)7-9(12(18)19)22-6-3-13-2-5-21-8(11(16)17)1-4-23-20/h8-9,13,20H,1-7H2,(H,14,15)(H,16,17)(H,18,19)
InChIKeyNNZPUCSFIFVXQZ-UHFFFAOYSA-N
XLogP-1.13
TPSA171.85 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.30
LogP ≤ 5-1.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-(1-carboxy-3-hydroperoxypropoxy)ethylamino]ethoxy]butanedioic acid?
The IUPAC name of 2-[2-[2-(1-carboxy-3-hydroperoxypropoxy)ethylamino]ethoxy]butanedioic acid (CID 21134481) is 2-[2-[2-(1-carboxy-3-hydroperoxypropoxy)ethylamino]ethoxy]butanedioic acid.
What is the SMILES notation for 2-[2-[2-(1-carboxy-3-hydroperoxypropoxy)ethylamino]ethoxy]butanedioic acid?
The canonical SMILES for 2-[2-[2-(1-carboxy-3-hydroperoxypropoxy)ethylamino]ethoxy]butanedioic acid is O=C(O)CC(OCCNCCOC(CCOO)C(=O)O)C(=O)O.
What is the InChIKey of 2-[2-[2-(1-carboxy-3-hydroperoxypropoxy)ethylamino]ethoxy]butanedioic acid?
The InChIKey is NNZPUCSFIFVXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO10/c14-10(15)7-9(12(18)19)22-6-3-13-2-5-21-8(11(16)17)1-4-23-20/h8-9,13,20H,1-7H2,(H,14,15)(H,16,17)(H,18,19).
What are the key properties of 2-[2-[2-(1-carboxy-3-hydroperoxypropoxy)ethylamino]ethoxy]butanedioic acid?
2-[2-[2-(1-carboxy-3-hydroperoxypropoxy)ethylamino]ethoxy]butanedioic acid has a molecular weight of 339.30 g/mol, XLogP of -1.13, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(1-carboxy-3-hydroperoxypropoxy)ethylamino]ethoxy]butanedioic acid is sourced from PubChem (CID 21134481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).