3-methyl-2-[methyl(2-methylidenebut-3-enyl)amino]butanoic acid

C11H19NO2 — CID 90722878

IUPAC3-methyl-2-[methyl(2-methylidenebut-3-enyl)amino]butanoic acid
SMILESC=CC(=C)CN(C)C(C(=O)O)C(C)C
InChIInChI=1S/C11H19NO2/c1-6-9(4)7-12(5)10(8(2)3)11(13)14/h6,8,10H,1,4,7H2,2-3,5H3,(H,13,14)
InChIKeyRAFTXOFKHVJWPC-UHFFFAOYSA-N
MW197.28 g/mol
LogP1.77
Rot. Bonds6

About 3-methyl-2-[methyl(2-methylidenebut-3-enyl)amino]butanoic acid

3-methyl-2-[methyl(2-methylidenebut-3-enyl)amino]butanoic acid (PubChem CID 90722878) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is 3-methyl-2-[methyl(2-methylidenebut-3-enyl)amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[methyl(2-methylidenebut-3-enyl)amino]butanoic acid
PubChem CID90722878
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Name3-methyl-2-[methyl(2-methylidenebut-3-enyl)amino]butanoic acid
SMILESC=CC(=C)CN(C)C(C(=O)O)C(C)C
InChIInChI=1S/C11H19NO2/c1-6-9(4)7-12(5)10(8(2)3)11(13)14/h6,8,10H,1,4,7H2,2-3,5H3,(H,13,14)
InChIKeyRAFTXOFKHVJWPC-UHFFFAOYSA-N
XLogP1.77
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[methyl(2-methylidenebut-3-enyl)amino]butanoic acid?
The IUPAC name of 3-methyl-2-[methyl(2-methylidenebut-3-enyl)amino]butanoic acid (CID 90722878) is 3-methyl-2-[methyl(2-methylidenebut-3-enyl)amino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[methyl(2-methylidenebut-3-enyl)amino]butanoic acid?
The canonical SMILES for 3-methyl-2-[methyl(2-methylidenebut-3-enyl)amino]butanoic acid is C=CC(=C)CN(C)C(C(=O)O)C(C)C.
What is the InChIKey of 3-methyl-2-[methyl(2-methylidenebut-3-enyl)amino]butanoic acid?
The InChIKey is RAFTXOFKHVJWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2/c1-6-9(4)7-12(5)10(8(2)3)11(13)14/h6,8,10H,1,4,7H2,2-3,5H3,(H,13,14).
What are the key properties of 3-methyl-2-[methyl(2-methylidenebut-3-enyl)amino]butanoic acid?
3-methyl-2-[methyl(2-methylidenebut-3-enyl)amino]butanoic acid has a molecular weight of 197.28 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[methyl(2-methylidenebut-3-enyl)amino]butanoic acid is sourced from PubChem (CID 90722878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).