4-[carboxymethyl-[4-[carboxymethyl(1-hydroperoxyethenyl)amino]butyl]amino]butanoic acid

C14H24N2O8 — CID 20789803

IUPAC4-[carboxymethyl-[4-[carboxymethyl(1-hydroperoxyethenyl)amino]butyl]amino]butanoic acid
SMILESC=C(OO)N(CCCCN(CCCC(=O)O)CC(=O)O)CC(=O)O
InChIInChI=1S/C14H24N2O8/c1-11(24-23)16(10-14(21)22)8-3-2-6-15(9-13(19)20)7-4-5-12(17)18/h23H,1-10H2,(H,17,18)(H,19,20)(H,21,22)
InChIKeyYGNHMPSWEYUKBQ-UHFFFAOYSA-N
MW348.35 g/mol
LogP0.37
Rot. Bonds15

About 4-[carboxymethyl-[4-[carboxymethyl(1-hydroperoxyethenyl)amino]butyl]amino]butanoic acid

4-[carboxymethyl-[4-[carboxymethyl(1-hydroperoxyethenyl)amino]butyl]amino]butanoic acid (PubChem CID 20789803) has the molecular formula C14H24N2O8 and a molecular weight of 348.35 g/mol. Its IUPAC name is 4-[carboxymethyl-[4-[carboxymethyl(1-hydroperoxyethenyl)amino]butyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[carboxymethyl-[4-[carboxymethyl(1-hydroperoxyethenyl)amino]butyl]amino]butanoic acid
PubChem CID20789803
Molecular FormulaC14H24N2O8
Molecular Weight348.35 g/mol
Exact Mass348.15
IUPAC Name4-[carboxymethyl-[4-[carboxymethyl(1-hydroperoxyethenyl)amino]butyl]amino]butanoic acid
SMILESC=C(OO)N(CCCCN(CCCC(=O)O)CC(=O)O)CC(=O)O
InChIInChI=1S/C14H24N2O8/c1-11(24-23)16(10-14(21)22)8-3-2-6-15(9-13(19)20)7-4-5-12(17)18/h23H,1-10H2,(H,17,18)(H,19,20)(H,21,22)
InChIKeyYGNHMPSWEYUKBQ-UHFFFAOYSA-N
XLogP0.37
TPSA147.84 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 50.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 4-[carboxymethyl-[4-[carboxymethyl(1-hydroperoxyethenyl)amino]butyl]amino]butanoic acid?
The IUPAC name of 4-[carboxymethyl-[4-[carboxymethyl(1-hydroperoxyethenyl)amino]butyl]amino]butanoic acid (CID 20789803) is 4-[carboxymethyl-[4-[carboxymethyl(1-hydroperoxyethenyl)amino]butyl]amino]butanoic acid.
What is the SMILES notation for 4-[carboxymethyl-[4-[carboxymethyl(1-hydroperoxyethenyl)amino]butyl]amino]butanoic acid?
The canonical SMILES for 4-[carboxymethyl-[4-[carboxymethyl(1-hydroperoxyethenyl)amino]butyl]amino]butanoic acid is C=C(OO)N(CCCCN(CCCC(=O)O)CC(=O)O)CC(=O)O.
What is the InChIKey of 4-[carboxymethyl-[4-[carboxymethyl(1-hydroperoxyethenyl)amino]butyl]amino]butanoic acid?
The InChIKey is YGNHMPSWEYUKBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O8/c1-11(24-23)16(10-14(21)22)8-3-2-6-15(9-13(19)20)7-4-5-12(17)18/h23H,1-10H2,(H,17,18)(H,19,20)(H,21,22).
What are the key properties of 4-[carboxymethyl-[4-[carboxymethyl(1-hydroperoxyethenyl)amino]butyl]amino]butanoic acid?
4-[carboxymethyl-[4-[carboxymethyl(1-hydroperoxyethenyl)amino]butyl]amino]butanoic acid has a molecular weight of 348.35 g/mol, XLogP of 0.37, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[carboxymethyl-[4-[carboxymethyl(1-hydroperoxyethenyl)amino]butyl]amino]butanoic acid is sourced from PubChem (CID 20789803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).