4-[methyl-[3-methyl-3-(prop-2-enoylamino)butyl]amino]butanoic acid

C13H24N2O3 — CID 174687631

IUPAC4-[methyl-[3-methyl-3-(prop-2-enoylamino)butyl]amino]butanoic acid
SMILESC=CC(=O)NC(C)(C)CCN(C)CCCC(=O)O
InChIInChI=1S/C13H24N2O3/c1-5-11(16)14-13(2,3)8-10-15(4)9-6-7-12(17)18/h5H,1,6-10H2,2-4H3,(H,14,16)(H,17,18)
InChIKeyWPUJKFDPEFXWOD-UHFFFAOYSA-N
MW256.35 g/mol
LogP1.25
Rot. Bonds9

About 4-[methyl-[3-methyl-3-(prop-2-enoylamino)butyl]amino]butanoic acid

4-[methyl-[3-methyl-3-(prop-2-enoylamino)butyl]amino]butanoic acid (PubChem CID 174687631) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is 4-[methyl-[3-methyl-3-(prop-2-enoylamino)butyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[methyl-[3-methyl-3-(prop-2-enoylamino)butyl]amino]butanoic acid
PubChem CID174687631
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name4-[methyl-[3-methyl-3-(prop-2-enoylamino)butyl]amino]butanoic acid
SMILESC=CC(=O)NC(C)(C)CCN(C)CCCC(=O)O
InChIInChI=1S/C13H24N2O3/c1-5-11(16)14-13(2,3)8-10-15(4)9-6-7-12(17)18/h5H,1,6-10H2,2-4H3,(H,14,16)(H,17,18)
InChIKeyWPUJKFDPEFXWOD-UHFFFAOYSA-N
XLogP1.25
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 51.25
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

[4-methyl-4-(prop-2-enoylamino)pentyl]phosphonic acid
CID 87404848
10-methyl-9-oxo-10-(prop-2-enoylamino)undecanoic acid
CID 159095160
4-[(5-cyano-5-methylhexyl)-methylamino]butanoic acid
CID 106713187
4-[2,2-dimethylpropyl(methyl)amino]butanoic acid
CID 58066360
4-[methyl(prop-2-enoyl)amino]butanoic acid
CID 43151837
sodium;hydride;4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]butanoic acid
CID 175046256
4-[2-fluoroethyl(methyl)amino]butanoic acid
CID 80694935
3-[2-carboxyethyl(methyl)amino]propanoic acid;methane
CID 90204033
CID 174301773
CID 174301773
4-[4-anilinobutyl(methyl)amino]butanoic acid
CID 141217788
N-[2-methyl-4-[(2-methyl-3-oxopent-4-en-2-yl)amino]butan-2-yl]prop-2-enamide
CID 123790075
lithium 3-methyl-3-(prop-2-enoylamino)butanoate
CID 175226947

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[3-methyl-3-(prop-2-enoylamino)butyl]amino]butanoic acid?
The IUPAC name of 4-[methyl-[3-methyl-3-(prop-2-enoylamino)butyl]amino]butanoic acid (CID 174687631) is 4-[methyl-[3-methyl-3-(prop-2-enoylamino)butyl]amino]butanoic acid.
What is the SMILES notation for 4-[methyl-[3-methyl-3-(prop-2-enoylamino)butyl]amino]butanoic acid?
The canonical SMILES for 4-[methyl-[3-methyl-3-(prop-2-enoylamino)butyl]amino]butanoic acid is C=CC(=O)NC(C)(C)CCN(C)CCCC(=O)O.
What is the InChIKey of 4-[methyl-[3-methyl-3-(prop-2-enoylamino)butyl]amino]butanoic acid?
The InChIKey is WPUJKFDPEFXWOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-5-11(16)14-13(2,3)8-10-15(4)9-6-7-12(17)18/h5H,1,6-10H2,2-4H3,(H,14,16)(H,17,18).
What are the key properties of 4-[methyl-[3-methyl-3-(prop-2-enoylamino)butyl]amino]butanoic acid?
4-[methyl-[3-methyl-3-(prop-2-enoylamino)butyl]amino]butanoic acid has a molecular weight of 256.35 g/mol, XLogP of 1.25, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[3-methyl-3-(prop-2-enoylamino)butyl]amino]butanoic acid is sourced from PubChem (CID 174687631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).