sodium 3-[(3-oxo-3-prop-2-enoxypropyl)amino]propanoate

C9H14NNaO4 — CID 118390139

IUPACsodium 3-[(3-oxo-3-prop-2-enoxypropyl)amino]propanoate
SMILESC=CCOC(=O)CCNCCC(=O)[O-].[Na+]
InChIInChI=1S/C9H15NO4.Na/c1-2-7-14-9(13)4-6-10-5-3-8(11)12;/h2,10H,1,3-7H2,(H,11,12);/q;+1/p-1
InChIKeyOWMGBLYAKJSMNT-UHFFFAOYSA-M
MW223.20 g/mol
LogP-4.16
Rot. Bonds8

About sodium 3-[(3-oxo-3-prop-2-enoxypropyl)amino]propanoate

sodium 3-[(3-oxo-3-prop-2-enoxypropyl)amino]propanoate (PubChem CID 118390139) has the molecular formula C9H14NNaO4 and a molecular weight of 223.20 g/mol. Its IUPAC name is sodium 3-[(3-oxo-3-prop-2-enoxypropyl)amino]propanoate.

Molecular Properties

Compound Namesodium 3-[(3-oxo-3-prop-2-enoxypropyl)amino]propanoate
PubChem CID118390139
Molecular FormulaC9H14NNaO4
Molecular Weight223.20 g/mol
Exact Mass223.08
IUPAC Namesodium 3-[(3-oxo-3-prop-2-enoxypropyl)amino]propanoate
SMILESC=CCOC(=O)CCNCCC(=O)[O-].[Na+]
InChIInChI=1S/C9H15NO4.Na/c1-2-7-14-9(13)4-6-10-5-3-8(11)12;/h2,10H,1,3-7H2,(H,11,12);/q;+1/p-1
InChIKeyOWMGBLYAKJSMNT-UHFFFAOYSA-M
XLogP-4.16
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.20
LogP ≤ 5-4.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 3-[(3-oxo-3-prop-2-enoxypropyl)amino]propanoate?
The IUPAC name of sodium 3-[(3-oxo-3-prop-2-enoxypropyl)amino]propanoate (CID 118390139) is sodium 3-[(3-oxo-3-prop-2-enoxypropyl)amino]propanoate.
What is the SMILES notation for sodium 3-[(3-oxo-3-prop-2-enoxypropyl)amino]propanoate?
The canonical SMILES for sodium 3-[(3-oxo-3-prop-2-enoxypropyl)amino]propanoate is C=CCOC(=O)CCNCCC(=O)[O-].[Na+].
What is the InChIKey of sodium 3-[(3-oxo-3-prop-2-enoxypropyl)amino]propanoate?
The InChIKey is OWMGBLYAKJSMNT-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H15NO4.Na/c1-2-7-14-9(13)4-6-10-5-3-8(11)12;/h2,10H,1,3-7H2,(H,11,12);/q;+1/p-1.
What are the key properties of sodium 3-[(3-oxo-3-prop-2-enoxypropyl)amino]propanoate?
sodium 3-[(3-oxo-3-prop-2-enoxypropyl)amino]propanoate has a molecular weight of 223.20 g/mol, XLogP of -4.16, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[(3-oxo-3-prop-2-enoxypropyl)amino]propanoate is sourced from PubChem (CID 118390139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).