N,N-dimethylprop-2-enamide;3-methyl-3-(prop-2-enoylamino)butanoic acid

C13H22N2O4 — CID 160552598

IUPACN,N-dimethylprop-2-enamide;3-methyl-3-(prop-2-enoylamino)butanoic acid
SMILESC=CC(=O)N(C)C.C=CC(=O)NC(C)(C)CC(=O)O
InChIInChI=1S/C8H13NO3.C5H9NO/c1-4-6(10)9-8(2,3)5-7(11)12;1-4-5(7)6(2)3/h4H,1,5H2,2-3H3,(H,9,10)(H,11,12);4H,1H2,2-3H3
InChIKeyQYGPZGRQNWDWQK-UHFFFAOYSA-N
MW270.33 g/mol
LogP0.80
Rot. Bonds5

About N,N-dimethylprop-2-enamide;3-methyl-3-(prop-2-enoylamino)butanoic acid

N,N-dimethylprop-2-enamide;3-methyl-3-(prop-2-enoylamino)butanoic acid (PubChem CID 160552598) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is N,N-dimethylprop-2-enamide;3-methyl-3-(prop-2-enoylamino)butanoic acid.

Molecular Properties

Compound NameN,N-dimethylprop-2-enamide;3-methyl-3-(prop-2-enoylamino)butanoic acid
PubChem CID160552598
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC NameN,N-dimethylprop-2-enamide;3-methyl-3-(prop-2-enoylamino)butanoic acid
SMILESC=CC(=O)N(C)C.C=CC(=O)NC(C)(C)CC(=O)O
InChIInChI=1S/C8H13NO3.C5H9NO/c1-4-6(10)9-8(2,3)5-7(11)12;1-4-5(7)6(2)3/h4H,1,5H2,2-3H3,(H,9,10)(H,11,12);4H,1H2,2-3H3
InChIKeyQYGPZGRQNWDWQK-UHFFFAOYSA-N
XLogP0.80
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-Acrylamido-3-methylbutyric acid
CID 324199
2-Methyl-3-(prop-2-enoylamino)butanoic acid
CID 20213788
3-Methyl-3-(prop-2-enoylamino)butaneperoxoic acid
CID 57611359
N-(2-methyl-4-oxopentan-2-yl)prop-2-enamide;3-(prop-2-enoylamino)propanoic acid
CID 87488672
3-Methyl-3-(prop-2-enoylamino)butanoic acid;hydrochloride
CID 88102360
3-Methyl-3-[methyl(prop-2-enoyl)amino]butanoic acid
CID 88314111
Dimethyl-bis(prop-2-enyl)azanium;3-methyl-3-(prop-2-enoylamino)butanoic acid;chloride
CID 88418729
Dimethylazanium;3-methyl-3-(prop-2-enoylamino)butanoic acid;chloride
CID 88418747
CID 88434283
CID 88434283
2,2,3-Trimethyl-3-[[2-(prop-2-enoylamino)acetyl]amino]butanoic acid
CID 129120074
2,3-Dimethyl-3-(prop-2-enoylamino)butanoic acid
CID 169861065
bis(N-methylmethanamine);3-methyl-3-(prop-2-enoylamino)butanoic acid;hydrochloride
CID 173340829

Frequently Asked Questions

What is the IUPAC name of N,N-dimethylprop-2-enamide;3-methyl-3-(prop-2-enoylamino)butanoic acid?
The IUPAC name of N,N-dimethylprop-2-enamide;3-methyl-3-(prop-2-enoylamino)butanoic acid (CID 160552598) is N,N-dimethylprop-2-enamide;3-methyl-3-(prop-2-enoylamino)butanoic acid.
What is the SMILES notation for N,N-dimethylprop-2-enamide;3-methyl-3-(prop-2-enoylamino)butanoic acid?
The canonical SMILES for N,N-dimethylprop-2-enamide;3-methyl-3-(prop-2-enoylamino)butanoic acid is C=CC(=O)N(C)C.C=CC(=O)NC(C)(C)CC(=O)O.
What is the InChIKey of N,N-dimethylprop-2-enamide;3-methyl-3-(prop-2-enoylamino)butanoic acid?
The InChIKey is QYGPZGRQNWDWQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3.C5H9NO/c1-4-6(10)9-8(2,3)5-7(11)12;1-4-5(7)6(2)3/h4H,1,5H2,2-3H3,(H,9,10)(H,11,12);4H,1H2,2-3H3.
What are the key properties of N,N-dimethylprop-2-enamide;3-methyl-3-(prop-2-enoylamino)butanoic acid?
N,N-dimethylprop-2-enamide;3-methyl-3-(prop-2-enoylamino)butanoic acid has a molecular weight of 270.33 g/mol, XLogP of 0.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethylprop-2-enamide;3-methyl-3-(prop-2-enoylamino)butanoic acid is sourced from PubChem (CID 160552598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).