sodium 2-[carboxymethyl-[(E)-oct-3-enyl]amino]acetate

C12H20NNaO4 — CID 101285023

IUPACsodium 2-[carboxymethyl-[(E)-oct-3-enyl]amino]acetate
SMILESCCCC/C=C/CCN(CC(=O)[O-])CC(=O)O.[Na+]
InChIInChI=1S/C12H21NO4.Na/c1-2-3-4-5-6-7-8-13(9-11(14)15)10-12(16)17;/h5-6H,2-4,7-10H2,1H3,(H,14,15)(H,16,17);/q;+1/p-1/b6-5+;
InChIKeyNOKMWKPSZUJDJG-IPZCTEOASA-M
MW265.28 g/mol
LogP-2.74
Rot. Bonds10

About sodium 2-[carboxymethyl-[(E)-oct-3-enyl]amino]acetate

sodium 2-[carboxymethyl-[(E)-oct-3-enyl]amino]acetate (PubChem CID 101285023) has the molecular formula C12H20NNaO4 and a molecular weight of 265.28 g/mol. Its IUPAC name is sodium 2-[carboxymethyl-[(E)-oct-3-enyl]amino]acetate.

Molecular Properties

Compound Namesodium 2-[carboxymethyl-[(E)-oct-3-enyl]amino]acetate
PubChem CID101285023
Molecular FormulaC12H20NNaO4
Molecular Weight265.28 g/mol
Exact Mass265.13
IUPAC Namesodium 2-[carboxymethyl-[(E)-oct-3-enyl]amino]acetate
SMILESCCCC/C=C/CCN(CC(=O)[O-])CC(=O)O.[Na+]
InChIInChI=1S/C12H21NO4.Na/c1-2-3-4-5-6-7-8-13(9-11(14)15)10-12(16)17;/h5-6H,2-4,7-10H2,1H3,(H,14,15)(H,16,17);/q;+1/p-1/b6-5+;
InChIKeyNOKMWKPSZUJDJG-IPZCTEOASA-M
XLogP-2.74
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.28
LogP ≤ 5-2.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

sodium 2-[carboxymethyl-[(Z)-octadec-9-enyl]amino]acetate
CID 141011992
disodium;2-[carboxylatomethyl(octadec-9-enyl)amino]acetate
CID 71430810
sodium 2-[bis[(E)-undec-5-enyl]amino]acetate
CID 101275676
sodium 2-[bis[(E)-oct-4-enyl]amino]acetate
CID 101313363
sodium 2-[bis[(E)-dodec-8-enyl]amino]acetate
CID 101275710
lithium 2-[bis[(E)-undec-4-enyl]amino]acetate
CID 101275531
trisodium;2-[bis(carboxylatomethyl)amino]acetate;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid
CID 175837109
dipotassium;disodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid
CID 173100294
disodium;azane;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid
CID 173365071
disodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;heptahydrate
CID 173335259
disodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;tetrahydrate
CID 18996428
trisodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxymethyl)amino]acetate;trihydrate
CID 5284392

Frequently Asked Questions

What is the IUPAC name of sodium 2-[carboxymethyl-[(E)-oct-3-enyl]amino]acetate?
The IUPAC name of sodium 2-[carboxymethyl-[(E)-oct-3-enyl]amino]acetate (CID 101285023) is sodium 2-[carboxymethyl-[(E)-oct-3-enyl]amino]acetate.
What is the SMILES notation for sodium 2-[carboxymethyl-[(E)-oct-3-enyl]amino]acetate?
The canonical SMILES for sodium 2-[carboxymethyl-[(E)-oct-3-enyl]amino]acetate is CCCC/C=C/CCN(CC(=O)[O-])CC(=O)O.[Na+].
What is the InChIKey of sodium 2-[carboxymethyl-[(E)-oct-3-enyl]amino]acetate?
The InChIKey is NOKMWKPSZUJDJG-IPZCTEOASA-M. The full InChI is InChI=1S/C12H21NO4.Na/c1-2-3-4-5-6-7-8-13(9-11(14)15)10-12(16)17;/h5-6H,2-4,7-10H2,1H3,(H,14,15)(H,16,17);/q;+1/p-1/b6-5+;.
What are the key properties of sodium 2-[carboxymethyl-[(E)-oct-3-enyl]amino]acetate?
sodium 2-[carboxymethyl-[(E)-oct-3-enyl]amino]acetate has a molecular weight of 265.28 g/mol, XLogP of -2.74, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[carboxymethyl-[(E)-oct-3-enyl]amino]acetate is sourced from PubChem (CID 101285023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).