3-methyl-3-(3-methylbut-2-enoylamino)butanoic acid

C10H17NO3 — CID 64671332

IUPAC3-methyl-3-(3-methylbut-2-enoylamino)butanoic acid
SMILESCC(C)=CC(=O)NC(C)(C)CC(=O)O
InChIInChI=1S/C10H17NO3/c1-7(2)5-8(12)11-10(3,4)6-9(13)14/h5H,6H2,1-4H3,(H,11,12)(H,13,14)
InChIKeyVHFTUCLKMNUXRI-UHFFFAOYSA-N
MW199.25 g/mol
LogP1.32
Rot. Bonds4

About 3-methyl-3-(3-methylbut-2-enoylamino)butanoic acid

3-methyl-3-(3-methylbut-2-enoylamino)butanoic acid (PubChem CID 64671332) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is 3-methyl-3-(3-methylbut-2-enoylamino)butanoic acid.

Molecular Properties

Compound Name3-methyl-3-(3-methylbut-2-enoylamino)butanoic acid
PubChem CID64671332
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Name3-methyl-3-(3-methylbut-2-enoylamino)butanoic acid
SMILESCC(C)=CC(=O)NC(C)(C)CC(=O)O
InChIInChI=1S/C10H17NO3/c1-7(2)5-8(12)11-10(3,4)6-9(13)14/h5H,6H2,1-4H3,(H,11,12)(H,13,14)
InChIKeyVHFTUCLKMNUXRI-UHFFFAOYSA-N
XLogP1.32
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 51.32
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 3-methyl-3-(3-methylbut-2-enoylamino)butanoic acid?
The IUPAC name of 3-methyl-3-(3-methylbut-2-enoylamino)butanoic acid (CID 64671332) is 3-methyl-3-(3-methylbut-2-enoylamino)butanoic acid.
What is the SMILES notation for 3-methyl-3-(3-methylbut-2-enoylamino)butanoic acid?
The canonical SMILES for 3-methyl-3-(3-methylbut-2-enoylamino)butanoic acid is CC(C)=CC(=O)NC(C)(C)CC(=O)O.
What is the InChIKey of 3-methyl-3-(3-methylbut-2-enoylamino)butanoic acid?
The InChIKey is VHFTUCLKMNUXRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3/c1-7(2)5-8(12)11-10(3,4)6-9(13)14/h5H,6H2,1-4H3,(H,11,12)(H,13,14).
What are the key properties of 3-methyl-3-(3-methylbut-2-enoylamino)butanoic acid?
3-methyl-3-(3-methylbut-2-enoylamino)butanoic acid has a molecular weight of 199.25 g/mol, XLogP of 1.32, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-(3-methylbut-2-enoylamino)butanoic acid is sourced from PubChem (CID 64671332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).