4-methyl-2-[methyl(3-methylbut-2-enyl)amino]pentanoic acid

C12H23NO2 — CID 18380587

IUPAC4-methyl-2-[methyl(3-methylbut-2-enyl)amino]pentanoic acid
SMILESCC(C)=CCN(C)C(CC(C)C)C(=O)O
InChIInChI=1S/C12H23NO2/c1-9(2)6-7-13(5)11(12(14)15)8-10(3)4/h6,10-11H,7-8H2,1-5H3,(H,14,15)
InChIKeyFBGGVWLULAGETP-UHFFFAOYSA-N
MW213.32 g/mol
LogP2.38
Rot. Bonds6

About 4-methyl-2-[methyl(3-methylbut-2-enyl)amino]pentanoic acid

4-methyl-2-[methyl(3-methylbut-2-enyl)amino]pentanoic acid (PubChem CID 18380587) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is 4-methyl-2-[methyl(3-methylbut-2-enyl)amino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[methyl(3-methylbut-2-enyl)amino]pentanoic acid
PubChem CID18380587
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name4-methyl-2-[methyl(3-methylbut-2-enyl)amino]pentanoic acid
SMILESCC(C)=CCN(C)C(CC(C)C)C(=O)O
InChIInChI=1S/C12H23NO2/c1-9(2)6-7-13(5)11(12(14)15)8-10(3)4/h6,10-11H,7-8H2,1-5H3,(H,14,15)
InChIKeyFBGGVWLULAGETP-UHFFFAOYSA-N
XLogP2.38
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[methyl(3-methylbut-2-enyl)amino]pentanoic acid?
The IUPAC name of 4-methyl-2-[methyl(3-methylbut-2-enyl)amino]pentanoic acid (CID 18380587) is 4-methyl-2-[methyl(3-methylbut-2-enyl)amino]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[methyl(3-methylbut-2-enyl)amino]pentanoic acid?
The canonical SMILES for 4-methyl-2-[methyl(3-methylbut-2-enyl)amino]pentanoic acid is CC(C)=CCN(C)C(CC(C)C)C(=O)O.
What is the InChIKey of 4-methyl-2-[methyl(3-methylbut-2-enyl)amino]pentanoic acid?
The InChIKey is FBGGVWLULAGETP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-9(2)6-7-13(5)11(12(14)15)8-10(3)4/h6,10-11H,7-8H2,1-5H3,(H,14,15).
What are the key properties of 4-methyl-2-[methyl(3-methylbut-2-enyl)amino]pentanoic acid?
4-methyl-2-[methyl(3-methylbut-2-enyl)amino]pentanoic acid has a molecular weight of 213.32 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[methyl(3-methylbut-2-enyl)amino]pentanoic acid is sourced from PubChem (CID 18380587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).