2-[2-[2-[2-(1,4-dihydroperoxybutan-2-ylamino)ethoxy]ethoxy]ethylamino]butanedioic acid

C14H28N2O10 — CID 54169140

IUPAC2-[2-[2-[2-(1,4-dihydroperoxybutan-2-ylamino)ethoxy]ethoxy]ethylamino]butanedioic acid
SMILESO=C(O)CC(NCCOCCOCCNC(CCOO)COO)C(=O)O
InChIInChI=1S/C14H28N2O10/c17-13(18)9-12(14(19)20)16-3-6-24-8-7-23-5-2-15-11(10-26-22)1-4-25-21/h11-12,15-16,21-22H,1-10H2,(H,17,18)(H,19,20)
InChIKeyOTUBGCQOHPWMNT-UHFFFAOYSA-N
MW384.38 g/mol
LogP-1.14
Rot. Bonds19

About 2-[2-[2-[2-(1,4-dihydroperoxybutan-2-ylamino)ethoxy]ethoxy]ethylamino]butanedioic acid

2-[2-[2-[2-(1,4-dihydroperoxybutan-2-ylamino)ethoxy]ethoxy]ethylamino]butanedioic acid (PubChem CID 54169140) has the molecular formula C14H28N2O10 and a molecular weight of 384.38 g/mol. Its IUPAC name is 2-[2-[2-[2-(1,4-dihydroperoxybutan-2-ylamino)ethoxy]ethoxy]ethylamino]butanedioic acid.

Molecular Properties

Compound Name2-[2-[2-[2-(1,4-dihydroperoxybutan-2-ylamino)ethoxy]ethoxy]ethylamino]butanedioic acid
PubChem CID54169140
Molecular FormulaC14H28N2O10
Molecular Weight384.38 g/mol
Exact Mass384.17
IUPAC Name2-[2-[2-[2-(1,4-dihydroperoxybutan-2-ylamino)ethoxy]ethoxy]ethylamino]butanedioic acid
SMILESO=C(O)CC(NCCOCCOCCNC(CCOO)COO)C(=O)O
InChIInChI=1S/C14H28N2O10/c17-13(18)9-12(14(19)20)16-3-6-24-8-7-23-5-2-15-11(10-26-22)1-4-25-21/h11-12,15-16,21-22H,1-10H2,(H,17,18)(H,19,20)
InChIKeyOTUBGCQOHPWMNT-UHFFFAOYSA-N
XLogP-1.14
TPSA176.04 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.38
LogP ≤ 5-1.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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-[2-(1,4-dihydroperoxybutan-2-ylamino)ethoxy]ethoxy]ethylamino]butanedioic acid?
The IUPAC name of 2-[2-[2-[2-(1,4-dihydroperoxybutan-2-ylamino)ethoxy]ethoxy]ethylamino]butanedioic acid (CID 54169140) is 2-[2-[2-[2-(1,4-dihydroperoxybutan-2-ylamino)ethoxy]ethoxy]ethylamino]butanedioic acid.
What is the SMILES notation for 2-[2-[2-[2-(1,4-dihydroperoxybutan-2-ylamino)ethoxy]ethoxy]ethylamino]butanedioic acid?
The canonical SMILES for 2-[2-[2-[2-(1,4-dihydroperoxybutan-2-ylamino)ethoxy]ethoxy]ethylamino]butanedioic acid is O=C(O)CC(NCCOCCOCCNC(CCOO)COO)C(=O)O.
What is the InChIKey of 2-[2-[2-[2-(1,4-dihydroperoxybutan-2-ylamino)ethoxy]ethoxy]ethylamino]butanedioic acid?
The InChIKey is OTUBGCQOHPWMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O10/c17-13(18)9-12(14(19)20)16-3-6-24-8-7-23-5-2-15-11(10-26-22)1-4-25-21/h11-12,15-16,21-22H,1-10H2,(H,17,18)(H,19,20).
What are the key properties of 2-[2-[2-[2-(1,4-dihydroperoxybutan-2-ylamino)ethoxy]ethoxy]ethylamino]butanedioic acid?
2-[2-[2-[2-(1,4-dihydroperoxybutan-2-ylamino)ethoxy]ethoxy]ethylamino]butanedioic acid has a molecular weight of 384.38 g/mol, XLogP of -1.14, 19 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-(1,4-dihydroperoxybutan-2-ylamino)ethoxy]ethoxy]ethylamino]butanedioic acid is sourced from PubChem (CID 54169140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).