sodium 2-methyl-2-(prop-2-enoylamino)propanoate

C7H10NNaO3 — CID 23679706

IUPACsodium 2-methyl-2-(prop-2-enoylamino)propanoate
SMILESC=CC(=O)NC(C)(C)C(=O)[O-].[Na+]
InChIInChI=1S/C7H11NO3.Na/c1-4-5(9)8-7(2,3)6(10)11;/h4H,1H2,2-3H3,(H,8,9)(H,10,11);/q;+1/p-1
InChIKeyXYWRRFKVVQPCOL-UHFFFAOYSA-M
MW179.15 g/mol
LogP-4.18
Rot. Bonds3

About sodium 2-methyl-2-(prop-2-enoylamino)propanoate

sodium 2-methyl-2-(prop-2-enoylamino)propanoate (PubChem CID 23679706) has the molecular formula C7H10NNaO3 and a molecular weight of 179.15 g/mol. Its IUPAC name is sodium 2-methyl-2-(prop-2-enoylamino)propanoate.

Molecular Properties

Compound Namesodium 2-methyl-2-(prop-2-enoylamino)propanoate
PubChem CID23679706
Molecular FormulaC7H10NNaO3
Molecular Weight179.15 g/mol
Exact Mass179.06
IUPAC Namesodium 2-methyl-2-(prop-2-enoylamino)propanoate
SMILESC=CC(=O)NC(C)(C)C(=O)[O-].[Na+]
InChIInChI=1S/C7H11NO3.Na/c1-4-5(9)8-7(2,3)6(10)11;/h4H,1H2,2-3H3,(H,8,9)(H,10,11);/q;+1/p-1
InChIKeyXYWRRFKVVQPCOL-UHFFFAOYSA-M
XLogP-4.18
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.15
LogP ≤ 5-4.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 2-methyl-2-(prop-2-enoylamino)propanoate?
The IUPAC name of sodium 2-methyl-2-(prop-2-enoylamino)propanoate (CID 23679706) is sodium 2-methyl-2-(prop-2-enoylamino)propanoate.
What is the SMILES notation for sodium 2-methyl-2-(prop-2-enoylamino)propanoate?
The canonical SMILES for sodium 2-methyl-2-(prop-2-enoylamino)propanoate is C=CC(=O)NC(C)(C)C(=O)[O-].[Na+].
What is the InChIKey of sodium 2-methyl-2-(prop-2-enoylamino)propanoate?
The InChIKey is XYWRRFKVVQPCOL-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H11NO3.Na/c1-4-5(9)8-7(2,3)6(10)11;/h4H,1H2,2-3H3,(H,8,9)(H,10,11);/q;+1/p-1.
What are the key properties of sodium 2-methyl-2-(prop-2-enoylamino)propanoate?
sodium 2-methyl-2-(prop-2-enoylamino)propanoate has a molecular weight of 179.15 g/mol, XLogP of -4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-methyl-2-(prop-2-enoylamino)propanoate is sourced from PubChem (CID 23679706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).