sodium 2-methylprop-2-enoyl-[3-(3-oxobutanoylamino)propyl]azanide

C11H17N2NaO3 — CID 23710948

IUPACsodium 2-methylprop-2-enoyl-[3-(3-oxobutanoylamino)propyl]azanide
SMILESC=C(C)C(=O)[N-]CCCNC(=O)CC(C)=O.[Na+]
InChIInChI=1S/C11H18N2O3.Na/c1-8(2)11(16)13-6-4-5-12-10(15)7-9(3)14;/h1,4-7H2,2-3H3,(H2,12,13,15,16);/q;+1/p-1
InChIKeyBGLUBDGIKDWOFH-UHFFFAOYSA-M
MW248.26 g/mol
LogP-2.05
Rot. Bonds7

About sodium 2-methylprop-2-enoyl-[3-(3-oxobutanoylamino)propyl]azanide

sodium 2-methylprop-2-enoyl-[3-(3-oxobutanoylamino)propyl]azanide (PubChem CID 23710948) has the molecular formula C11H17N2NaO3 and a molecular weight of 248.26 g/mol. Its IUPAC name is sodium 2-methylprop-2-enoyl-[3-(3-oxobutanoylamino)propyl]azanide.

Molecular Properties

Compound Namesodium 2-methylprop-2-enoyl-[3-(3-oxobutanoylamino)propyl]azanide
PubChem CID23710948
Molecular FormulaC11H17N2NaO3
Molecular Weight248.26 g/mol
Exact Mass248.11
IUPAC Namesodium 2-methylprop-2-enoyl-[3-(3-oxobutanoylamino)propyl]azanide
SMILESC=C(C)C(=O)[N-]CCCNC(=O)CC(C)=O.[Na+]
InChIInChI=1S/C11H18N2O3.Na/c1-8(2)11(16)13-6-4-5-12-10(15)7-9(3)14;/h1,4-7H2,2-3H3,(H2,12,13,15,16);/q;+1/p-1
InChIKeyBGLUBDGIKDWOFH-UHFFFAOYSA-M
XLogP-2.05
TPSA77.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 5-2.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N,N'-1,4-butanediylbis(2-methyl-2-propenamide)
CID 11680199
N-{2-[(2-methylacryloyl)amino]ethyl}-3-oxobutanamide
CID 21863290
N-(3-acetamidopropyl)-2-methylprop-2-enamide
CID 45120253
2-Propenamide, N-[3-(dibutylamino)propyl]-2-methyl-
CID 10445042
2-Propenamide, N,N'-1,3-propanediylbis[2-methyl-
CID 11687130
N-[3-(ethylamino)propyl]-2-methylprop-2-enamide
CID 18325519
2-methyl-N-[3-(propylamino)propyl]prop-2-enamide
CID 18325571
2-methyl-N-[3-(methylamino)propyl]prop-2-enamide
CID 18325584
N-[3-(butylamino)propyl]-2-methylprop-2-enamide
CID 18369797
2-methyl-N-[4-(propylamino)butyl]prop-2-enamide
CID 18464109
N-(4-aminobutyl)-2-methylprop-2-enamide
CID 18999239
2-(diethylaminomethyl)-N-propylprop-2-enamide
CID 20223416

Frequently Asked Questions

What is the IUPAC name of sodium 2-methylprop-2-enoyl-[3-(3-oxobutanoylamino)propyl]azanide?
The IUPAC name of sodium 2-methylprop-2-enoyl-[3-(3-oxobutanoylamino)propyl]azanide (CID 23710948) is sodium 2-methylprop-2-enoyl-[3-(3-oxobutanoylamino)propyl]azanide.
What is the SMILES notation for sodium 2-methylprop-2-enoyl-[3-(3-oxobutanoylamino)propyl]azanide?
The canonical SMILES for sodium 2-methylprop-2-enoyl-[3-(3-oxobutanoylamino)propyl]azanide is C=C(C)C(=O)[N-]CCCNC(=O)CC(C)=O.[Na+].
What is the InChIKey of sodium 2-methylprop-2-enoyl-[3-(3-oxobutanoylamino)propyl]azanide?
The InChIKey is BGLUBDGIKDWOFH-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H18N2O3.Na/c1-8(2)11(16)13-6-4-5-12-10(15)7-9(3)14;/h1,4-7H2,2-3H3,(H2,12,13,15,16);/q;+1/p-1.
What are the key properties of sodium 2-methylprop-2-enoyl-[3-(3-oxobutanoylamino)propyl]azanide?
sodium 2-methylprop-2-enoyl-[3-(3-oxobutanoylamino)propyl]azanide has a molecular weight of 248.26 g/mol, XLogP of -2.05, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-methylprop-2-enoyl-[3-(3-oxobutanoylamino)propyl]azanide is sourced from PubChem (CID 23710948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).