sodium 3-methyl-4-(prop-2-enoylamino)butanoate

C8H12NNaO3 — CID 175047548

IUPACsodium 3-methyl-4-(prop-2-enoylamino)butanoate
SMILESC=CC(=O)NCC(C)CC(=O)[O-].[Na+]
InChIInChI=1S/C8H13NO3.Na/c1-3-7(10)9-5-6(2)4-8(11)12;/h3,6H,1,4-5H2,2H3,(H,9,10)(H,11,12);/q;+1/p-1
InChIKeyWBKIWLQIRRCCML-UHFFFAOYSA-M
MW193.18 g/mol
LogP-3.93
Rot. Bonds5

About sodium 3-methyl-4-(prop-2-enoylamino)butanoate

sodium 3-methyl-4-(prop-2-enoylamino)butanoate (PubChem CID 175047548) has the molecular formula C8H12NNaO3 and a molecular weight of 193.18 g/mol. Its IUPAC name is sodium 3-methyl-4-(prop-2-enoylamino)butanoate.

Molecular Properties

Compound Namesodium 3-methyl-4-(prop-2-enoylamino)butanoate
PubChem CID175047548
Molecular FormulaC8H12NNaO3
Molecular Weight193.18 g/mol
Exact Mass193.07
IUPAC Namesodium 3-methyl-4-(prop-2-enoylamino)butanoate
SMILESC=CC(=O)NCC(C)CC(=O)[O-].[Na+]
InChIInChI=1S/C8H13NO3.Na/c1-3-7(10)9-5-6(2)4-8(11)12;/h3,6H,1,4-5H2,2H3,(H,9,10)(H,11,12);/q;+1/p-1
InChIKeyWBKIWLQIRRCCML-UHFFFAOYSA-M
XLogP-3.93
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.18
LogP ≤ 5-3.93
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 3-methyl-4-(prop-2-enoylamino)butanoate?
The IUPAC name of sodium 3-methyl-4-(prop-2-enoylamino)butanoate (CID 175047548) is sodium 3-methyl-4-(prop-2-enoylamino)butanoate.
What is the SMILES notation for sodium 3-methyl-4-(prop-2-enoylamino)butanoate?
The canonical SMILES for sodium 3-methyl-4-(prop-2-enoylamino)butanoate is C=CC(=O)NCC(C)CC(=O)[O-].[Na+].
What is the InChIKey of sodium 3-methyl-4-(prop-2-enoylamino)butanoate?
The InChIKey is WBKIWLQIRRCCML-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H13NO3.Na/c1-3-7(10)9-5-6(2)4-8(11)12;/h3,6H,1,4-5H2,2H3,(H,9,10)(H,11,12);/q;+1/p-1.
What are the key properties of sodium 3-methyl-4-(prop-2-enoylamino)butanoate?
sodium 3-methyl-4-(prop-2-enoylamino)butanoate has a molecular weight of 193.18 g/mol, XLogP of -3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-methyl-4-(prop-2-enoylamino)butanoate is sourced from PubChem (CID 175047548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).