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

C11H19NO3 — CID 75513378

IUPAC3-methyl-3-(3-methylbut-2-enoylamino)pentanoic acid
SMILESCCC(C)(CC(=O)O)NC(=O)C=C(C)C
InChIInChI=1S/C11H19NO3/c1-5-11(4,7-10(14)15)12-9(13)6-8(2)3/h6H,5,7H2,1-4H3,(H,12,13)(H,14,15)
InChIKeyJQSPLYCHINZOQR-UHFFFAOYSA-N
MW213.28 g/mol
LogP1.71
Rot. Bonds5

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

3-methyl-3-(3-methylbut-2-enoylamino)pentanoic acid (PubChem CID 75513378) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is 3-methyl-3-(3-methylbut-2-enoylamino)pentanoic acid.

Molecular Properties

Compound Name3-methyl-3-(3-methylbut-2-enoylamino)pentanoic acid
PubChem CID75513378
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Name3-methyl-3-(3-methylbut-2-enoylamino)pentanoic acid
SMILESCCC(C)(CC(=O)O)NC(=O)C=C(C)C
InChIInChI=1S/C11H19NO3/c1-5-11(4,7-10(14)15)12-9(13)6-8(2)3/h6H,5,7H2,1-4H3,(H,12,13)(H,14,15)
InChIKeyJQSPLYCHINZOQR-UHFFFAOYSA-N
XLogP1.71
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.71
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)pentanoic acid?
The IUPAC name of 3-methyl-3-(3-methylbut-2-enoylamino)pentanoic acid (CID 75513378) is 3-methyl-3-(3-methylbut-2-enoylamino)pentanoic acid.
What is the SMILES notation for 3-methyl-3-(3-methylbut-2-enoylamino)pentanoic acid?
The canonical SMILES for 3-methyl-3-(3-methylbut-2-enoylamino)pentanoic acid is CCC(C)(CC(=O)O)NC(=O)C=C(C)C.
What is the InChIKey of 3-methyl-3-(3-methylbut-2-enoylamino)pentanoic acid?
The InChIKey is JQSPLYCHINZOQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3/c1-5-11(4,7-10(14)15)12-9(13)6-8(2)3/h6H,5,7H2,1-4H3,(H,12,13)(H,14,15).
What are the key properties of 3-methyl-3-(3-methylbut-2-enoylamino)pentanoic acid?
3-methyl-3-(3-methylbut-2-enoylamino)pentanoic acid has a molecular weight of 213.28 g/mol, XLogP of 1.71, 5 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)pentanoic acid is sourced from PubChem (CID 75513378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).