3-[carboxymethyl(1-hydroperoxyethenyl)amino]propanoic acid

C7H11NO6 — CID 59121414

IUPAC3-[carboxymethyl(1-hydroperoxyethenyl)amino]propanoic acid
SMILESC=C(OO)N(CCC(=O)O)CC(=O)O
InChIInChI=1S/C7H11NO6/c1-5(14-13)8(4-7(11)12)3-2-6(9)10/h13H,1-4H2,(H,9,10)(H,11,12)
InChIKeyTWRCXQGSIQAKBV-UHFFFAOYSA-N
MW205.17 g/mol
LogP-0.19
Rot. Bonds7

About 3-[carboxymethyl(1-hydroperoxyethenyl)amino]propanoic acid

3-[carboxymethyl(1-hydroperoxyethenyl)amino]propanoic acid (PubChem CID 59121414) has the molecular formula C7H11NO6 and a molecular weight of 205.17 g/mol. Its IUPAC name is 3-[carboxymethyl(1-hydroperoxyethenyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[carboxymethyl(1-hydroperoxyethenyl)amino]propanoic acid
PubChem CID59121414
Molecular FormulaC7H11NO6
Molecular Weight205.17 g/mol
Exact Mass205.06
IUPAC Name3-[carboxymethyl(1-hydroperoxyethenyl)amino]propanoic acid
SMILESC=C(OO)N(CCC(=O)O)CC(=O)O
InChIInChI=1S/C7H11NO6/c1-5(14-13)8(4-7(11)12)3-2-6(9)10/h13H,1-4H2,(H,9,10)(H,11,12)
InChIKeyTWRCXQGSIQAKBV-UHFFFAOYSA-N
XLogP-0.19
TPSA107.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.17
LogP ≤ 5-0.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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 3-[carboxymethyl(1-hydroperoxyethenyl)amino]propanoic acid?
The IUPAC name of 3-[carboxymethyl(1-hydroperoxyethenyl)amino]propanoic acid (CID 59121414) is 3-[carboxymethyl(1-hydroperoxyethenyl)amino]propanoic acid.
What is the SMILES notation for 3-[carboxymethyl(1-hydroperoxyethenyl)amino]propanoic acid?
The canonical SMILES for 3-[carboxymethyl(1-hydroperoxyethenyl)amino]propanoic acid is C=C(OO)N(CCC(=O)O)CC(=O)O.
What is the InChIKey of 3-[carboxymethyl(1-hydroperoxyethenyl)amino]propanoic acid?
The InChIKey is TWRCXQGSIQAKBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO6/c1-5(14-13)8(4-7(11)12)3-2-6(9)10/h13H,1-4H2,(H,9,10)(H,11,12).
What are the key properties of 3-[carboxymethyl(1-hydroperoxyethenyl)amino]propanoic acid?
3-[carboxymethyl(1-hydroperoxyethenyl)amino]propanoic acid has a molecular weight of 205.17 g/mol, XLogP of -0.19, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[carboxymethyl(1-hydroperoxyethenyl)amino]propanoic acid is sourced from PubChem (CID 59121414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).