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

C11H19NO3 — CID 43149210

IUPAC3-methyl-2-(3-methylbut-2-enoylamino)pentanoic acid
SMILESCCC(C)C(NC(=O)C=C(C)C)C(=O)O
InChIInChI=1S/C11H19NO3/c1-5-8(4)10(11(14)15)12-9(13)6-7(2)3/h6,8,10H,5H2,1-4H3,(H,12,13)(H,14,15)
InChIKeyIXUWAIOMQKADDY-UHFFFAOYSA-N
MW213.28 g/mol
LogP1.57
Rot. Bonds5

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

3-methyl-2-(3-methylbut-2-enoylamino)pentanoic acid (PubChem CID 43149210) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is 3-methyl-2-(3-methylbut-2-enoylamino)pentanoic acid.

Molecular Properties

Compound Name3-methyl-2-(3-methylbut-2-enoylamino)pentanoic acid
PubChem CID43149210
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Name3-methyl-2-(3-methylbut-2-enoylamino)pentanoic acid
SMILESCCC(C)C(NC(=O)C=C(C)C)C(=O)O
InChIInChI=1S/C11H19NO3/c1-5-8(4)10(11(14)15)12-9(13)6-7(2)3/h6,8,10H,5H2,1-4H3,(H,12,13)(H,14,15)
InChIKeyIXUWAIOMQKADDY-UHFFFAOYSA-N
XLogP1.57
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 ≤ 51.57
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-2-(3-methylbut-2-enoylamino)pentanoic acid?
The IUPAC name of 3-methyl-2-(3-methylbut-2-enoylamino)pentanoic acid (CID 43149210) is 3-methyl-2-(3-methylbut-2-enoylamino)pentanoic acid.
What is the SMILES notation for 3-methyl-2-(3-methylbut-2-enoylamino)pentanoic acid?
The canonical SMILES for 3-methyl-2-(3-methylbut-2-enoylamino)pentanoic acid is CCC(C)C(NC(=O)C=C(C)C)C(=O)O.
What is the InChIKey of 3-methyl-2-(3-methylbut-2-enoylamino)pentanoic acid?
The InChIKey is IXUWAIOMQKADDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3/c1-5-8(4)10(11(14)15)12-9(13)6-7(2)3/h6,8,10H,5H2,1-4H3,(H,12,13)(H,14,15).
What are the key properties of 3-methyl-2-(3-methylbut-2-enoylamino)pentanoic acid?
3-methyl-2-(3-methylbut-2-enoylamino)pentanoic acid has a molecular weight of 213.28 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(3-methylbut-2-enoylamino)pentanoic acid is sourced from PubChem (CID 43149210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).