sodium;hydride;3-methyl-3-(prop-2-enoylamino)butanoic acid

C8H14NNaO3 — CID 173347312

IUPACsodium;hydride;3-methyl-3-(prop-2-enoylamino)butanoic acid
SMILESC=CC(=O)NC(C)(C)CC(=O)O.[H-].[Na+]
InChIInChI=1S/C8H13NO3.Na.H/c1-4-6(10)9-8(2,3)5-7(11)12;;/h4H,1,5H2,2-3H3,(H,9,10)(H,11,12);;/q;+1;-1
InChIKeyZKALBRJGDXVVOR-UHFFFAOYSA-N
MW195.19 g/mol
LogP-2.34
Rot. Bonds4

About sodium;hydride;3-methyl-3-(prop-2-enoylamino)butanoic acid

sodium;hydride;3-methyl-3-(prop-2-enoylamino)butanoic acid (PubChem CID 173347312) has the molecular formula C8H14NNaO3 and a molecular weight of 195.19 g/mol. Its IUPAC name is sodium;hydride;3-methyl-3-(prop-2-enoylamino)butanoic acid.

Molecular Properties

Compound Namesodium;hydride;3-methyl-3-(prop-2-enoylamino)butanoic acid
PubChem CID173347312
Molecular FormulaC8H14NNaO3
Molecular Weight195.19 g/mol
Exact Mass195.09
IUPAC Namesodium;hydride;3-methyl-3-(prop-2-enoylamino)butanoic acid
SMILESC=CC(=O)NC(C)(C)CC(=O)O.[H-].[Na+]
InChIInChI=1S/C8H13NO3.Na.H/c1-4-6(10)9-8(2,3)5-7(11)12;;/h4H,1,5H2,2-3H3,(H,9,10)(H,11,12);;/q;+1;-1
InChIKeyZKALBRJGDXVVOR-UHFFFAOYSA-N
XLogP-2.34
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.19
LogP ≤ 5-2.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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;hydride;3-methyl-3-(prop-2-enoylamino)butanoic acid?
The IUPAC name of sodium;hydride;3-methyl-3-(prop-2-enoylamino)butanoic acid (CID 173347312) is sodium;hydride;3-methyl-3-(prop-2-enoylamino)butanoic acid.
What is the SMILES notation for sodium;hydride;3-methyl-3-(prop-2-enoylamino)butanoic acid?
The canonical SMILES for sodium;hydride;3-methyl-3-(prop-2-enoylamino)butanoic acid is C=CC(=O)NC(C)(C)CC(=O)O.[H-].[Na+].
What is the InChIKey of sodium;hydride;3-methyl-3-(prop-2-enoylamino)butanoic acid?
The InChIKey is ZKALBRJGDXVVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3.Na.H/c1-4-6(10)9-8(2,3)5-7(11)12;;/h4H,1,5H2,2-3H3,(H,9,10)(H,11,12);;/q;+1;-1.
What are the key properties of sodium;hydride;3-methyl-3-(prop-2-enoylamino)butanoic acid?
sodium;hydride;3-methyl-3-(prop-2-enoylamino)butanoic acid has a molecular weight of 195.19 g/mol, XLogP of -2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;3-methyl-3-(prop-2-enoylamino)butanoic acid is sourced from PubChem (CID 173347312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).