2-[carboxymethyl-[8-(ethenylperoxyamino)octyl]amino]acetic acid

C14H26N2O6 — CID 130186737

IUPAC2-[carboxymethyl-[8-(ethenylperoxyamino)octyl]amino]acetic acid
SMILESC=COONCCCCCCCCN(CC(=O)O)CC(=O)O
InChIInChI=1S/C14H26N2O6/c1-2-21-22-15-9-7-5-3-4-6-8-10-16(11-13(17)18)12-14(19)20/h2,15H,1,3-12H2,(H,17,18)(H,19,20)
InChIKeyLSRKIRFPCCHHJW-UHFFFAOYSA-N
MW318.37 g/mol
LogP1.39
Rot. Bonds16

About 2-[carboxymethyl-[8-(ethenylperoxyamino)octyl]amino]acetic acid

2-[carboxymethyl-[8-(ethenylperoxyamino)octyl]amino]acetic acid (PubChem CID 130186737) has the molecular formula C14H26N2O6 and a molecular weight of 318.37 g/mol. Its IUPAC name is 2-[carboxymethyl-[8-(ethenylperoxyamino)octyl]amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-[8-(ethenylperoxyamino)octyl]amino]acetic acid
PubChem CID130186737
Molecular FormulaC14H26N2O6
Molecular Weight318.37 g/mol
Exact Mass318.18
IUPAC Name2-[carboxymethyl-[8-(ethenylperoxyamino)octyl]amino]acetic acid
SMILESC=COONCCCCCCCCN(CC(=O)O)CC(=O)O
InChIInChI=1S/C14H26N2O6/c1-2-21-22-15-9-7-5-3-4-6-8-10-16(11-13(17)18)12-14(19)20/h2,15H,1,3-12H2,(H,17,18)(H,19,20)
InChIKeyLSRKIRFPCCHHJW-UHFFFAOYSA-N
XLogP1.39
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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Related Compounds

2-[carboxymethyl-[16-(ethenylperoxyamino)hexadecyl]amino]acetic acid
CID 130186734
2-[5-buta-1,3-dien-2-yloxypentyl(carboxymethyl)amino]acetic acid
CID 142004831
2-[16-[bis(1-hydroperoxyethenyl)amino]hexadecyl-(carboxymethyl)amino]acetic acid
CID 20818022
2-[carboxymethyl(hexyl)amino]acetic acid
CID 23422372
5-[bis(carboxymethyl)amino]pentanoic acid
CID 23422745
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;ethene
CID 158664985
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;formaldehyde
CID 87841123
2-[di(pentadecyl)amino]acetic acid
CID 101313622
azane;2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;ruthenium
CID 173217392
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;chromium(2+)
CID 21278558
dilithium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid
CID 10149598
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;yttrium(3+)
CID 23618997

Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-[8-(ethenylperoxyamino)octyl]amino]acetic acid?
The IUPAC name of 2-[carboxymethyl-[8-(ethenylperoxyamino)octyl]amino]acetic acid (CID 130186737) is 2-[carboxymethyl-[8-(ethenylperoxyamino)octyl]amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl-[8-(ethenylperoxyamino)octyl]amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl-[8-(ethenylperoxyamino)octyl]amino]acetic acid is C=COONCCCCCCCCN(CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[carboxymethyl-[8-(ethenylperoxyamino)octyl]amino]acetic acid?
The InChIKey is LSRKIRFPCCHHJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O6/c1-2-21-22-15-9-7-5-3-4-6-8-10-16(11-13(17)18)12-14(19)20/h2,15H,1,3-12H2,(H,17,18)(H,19,20).
What are the key properties of 2-[carboxymethyl-[8-(ethenylperoxyamino)octyl]amino]acetic acid?
2-[carboxymethyl-[8-(ethenylperoxyamino)octyl]amino]acetic acid has a molecular weight of 318.37 g/mol, XLogP of 1.39, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-[8-(ethenylperoxyamino)octyl]amino]acetic acid is sourced from PubChem (CID 130186737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).