4-[2-[2-(3-carboxyprop-2-enylperoxy)ethyl-[2-(4-hydroperoxybut-2-enoyloxy)ethyl]amino]ethylperoxy]but-2-enoic acid

C18H27NO12 — CID 54294335

IUPAC4-[2-[2-(3-carboxyprop-2-enylperoxy)ethyl-[2-(4-hydroperoxybut-2-enoyloxy)ethyl]amino]ethylperoxy]but-2-enoic acid
SMILESO=C(O)C=CCOOCCN(CCOOCC=CC(=O)O)CCOC(=O)C=CCOO
InChIInChI=1S/C18H27NO12/c20-16(21)4-1-11-28-30-14-8-19(7-13-26-18(24)6-3-10-27-25)9-15-31-29-12-2-5-17(22)23/h1-6,25H,7-15H2,(H,20,21)(H,22,23)
InChIKeyRZSXOZGERRAZCJ-UHFFFAOYSA-N
MW449.41 g/mol
LogP0.06
Rot. Bonds20

About 4-[2-[2-(3-carboxyprop-2-enylperoxy)ethyl-[2-(4-hydroperoxybut-2-enoyloxy)ethyl]amino]ethylperoxy]but-2-enoic acid

4-[2-[2-(3-carboxyprop-2-enylperoxy)ethyl-[2-(4-hydroperoxybut-2-enoyloxy)ethyl]amino]ethylperoxy]but-2-enoic acid (PubChem CID 54294335) has the molecular formula C18H27NO12 and a molecular weight of 449.41 g/mol. Its IUPAC name is 4-[2-[2-(3-carboxyprop-2-enylperoxy)ethyl-[2-(4-hydroperoxybut-2-enoyloxy)ethyl]amino]ethylperoxy]but-2-enoic acid.

Molecular Properties

Compound Name4-[2-[2-(3-carboxyprop-2-enylperoxy)ethyl-[2-(4-hydroperoxybut-2-enoyloxy)ethyl]amino]ethylperoxy]but-2-enoic acid
PubChem CID54294335
Molecular FormulaC18H27NO12
Molecular Weight449.41 g/mol
Exact Mass449.15
IUPAC Name4-[2-[2-(3-carboxyprop-2-enylperoxy)ethyl-[2-(4-hydroperoxybut-2-enoyloxy)ethyl]amino]ethylperoxy]but-2-enoic acid
SMILESO=C(O)C=CCOOCCN(CCOOCC=CC(=O)O)CCOC(=O)C=CCOO
InChIInChI=1S/C18H27NO12/c20-16(21)4-1-11-28-30-14-8-19(7-13-26-18(24)6-3-10-27-25)9-15-31-29-12-2-5-17(22)23/h1-6,25H,7-15H2,(H,20,21)(H,22,23)
InChIKeyRZSXOZGERRAZCJ-UHFFFAOYSA-N
XLogP0.06
TPSA170.52 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.41
LogP ≤ 50.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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 4-[2-[2-(3-carboxyprop-2-enylperoxy)ethyl-[2-(4-hydroperoxybut-2-enoyloxy)ethyl]amino]ethylperoxy]but-2-enoic acid?
The IUPAC name of 4-[2-[2-(3-carboxyprop-2-enylperoxy)ethyl-[2-(4-hydroperoxybut-2-enoyloxy)ethyl]amino]ethylperoxy]but-2-enoic acid (CID 54294335) is 4-[2-[2-(3-carboxyprop-2-enylperoxy)ethyl-[2-(4-hydroperoxybut-2-enoyloxy)ethyl]amino]ethylperoxy]but-2-enoic acid.
What is the SMILES notation for 4-[2-[2-(3-carboxyprop-2-enylperoxy)ethyl-[2-(4-hydroperoxybut-2-enoyloxy)ethyl]amino]ethylperoxy]but-2-enoic acid?
The canonical SMILES for 4-[2-[2-(3-carboxyprop-2-enylperoxy)ethyl-[2-(4-hydroperoxybut-2-enoyloxy)ethyl]amino]ethylperoxy]but-2-enoic acid is O=C(O)C=CCOOCCN(CCOOCC=CC(=O)O)CCOC(=O)C=CCOO.
What is the InChIKey of 4-[2-[2-(3-carboxyprop-2-enylperoxy)ethyl-[2-(4-hydroperoxybut-2-enoyloxy)ethyl]amino]ethylperoxy]but-2-enoic acid?
The InChIKey is RZSXOZGERRAZCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO12/c20-16(21)4-1-11-28-30-14-8-19(7-13-26-18(24)6-3-10-27-25)9-15-31-29-12-2-5-17(22)23/h1-6,25H,7-15H2,(H,20,21)(H,22,23).
What are the key properties of 4-[2-[2-(3-carboxyprop-2-enylperoxy)ethyl-[2-(4-hydroperoxybut-2-enoyloxy)ethyl]amino]ethylperoxy]but-2-enoic acid?
4-[2-[2-(3-carboxyprop-2-enylperoxy)ethyl-[2-(4-hydroperoxybut-2-enoyloxy)ethyl]amino]ethylperoxy]but-2-enoic acid has a molecular weight of 449.41 g/mol, XLogP of 0.06, 20 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(3-carboxyprop-2-enylperoxy)ethyl-[2-(4-hydroperoxybut-2-enoyloxy)ethyl]amino]ethylperoxy]but-2-enoic acid is sourced from PubChem (CID 54294335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).