3-methyl-2-(2-methylprop-2-enylamino)butanoic acid

C9H17NO2 — CID 43468785

IUPAC3-methyl-2-(2-methylprop-2-enylamino)butanoic acid
SMILESC=C(C)CNC(C(=O)O)C(C)C
InChIInChI=1S/C9H17NO2/c1-6(2)5-10-8(7(3)4)9(11)12/h7-8,10H,1,5H2,2-4H3,(H,11,12)
InChIKeyWQELIXFIBNAEMD-UHFFFAOYSA-N
MW171.24 g/mol
LogP1.26
Rot. Bonds5

About 3-methyl-2-(2-methylprop-2-enylamino)butanoic acid

3-methyl-2-(2-methylprop-2-enylamino)butanoic acid (PubChem CID 43468785) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is 3-methyl-2-(2-methylprop-2-enylamino)butanoic acid.

Molecular Properties

Compound Name3-methyl-2-(2-methylprop-2-enylamino)butanoic acid
PubChem CID43468785
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name3-methyl-2-(2-methylprop-2-enylamino)butanoic acid
SMILESC=C(C)CNC(C(=O)O)C(C)C
InChIInChI=1S/C9H17NO2/c1-6(2)5-10-8(7(3)4)9(11)12/h7-8,10H,1,5H2,2-4H3,(H,11,12)
InChIKeyWQELIXFIBNAEMD-UHFFFAOYSA-N
XLogP1.26
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-Ethyl-L-valine
CID 10729971
2-(Ethylamino)-3-methylbutanoic acid hydrochloride
CID 50988233
2-((1-Carboxyethyl)amino)-3-methylbutanoic acid
CID 66171937
1-Carboxyethylvaline
CID 145900340
3-Methyl-2-(propylamino)butanoic acid
CID 16769213
3-Methyl-2-(propylamino)butanoic acid hydrochloride
CID 42935486
(2S)-2-{[(1S)-1-carboxyethyl]amino}-3-methylbutanoic acid hydrochloride
CID 155820162
Methacrylyl-DL-valine
CID 10130263
t-Butyl valine
CID 12837673
N-(2-Methylacryloyl)-L-valine
CID 18649323
Prenylalanine
CID 83192655
Diisopropyl iminodiacetic acid
CID 85540019

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(2-methylprop-2-enylamino)butanoic acid?
The IUPAC name of 3-methyl-2-(2-methylprop-2-enylamino)butanoic acid (CID 43468785) is 3-methyl-2-(2-methylprop-2-enylamino)butanoic acid.
What is the SMILES notation for 3-methyl-2-(2-methylprop-2-enylamino)butanoic acid?
The canonical SMILES for 3-methyl-2-(2-methylprop-2-enylamino)butanoic acid is C=C(C)CNC(C(=O)O)C(C)C.
What is the InChIKey of 3-methyl-2-(2-methylprop-2-enylamino)butanoic acid?
The InChIKey is WQELIXFIBNAEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-6(2)5-10-8(7(3)4)9(11)12/h7-8,10H,1,5H2,2-4H3,(H,11,12).
What are the key properties of 3-methyl-2-(2-methylprop-2-enylamino)butanoic acid?
3-methyl-2-(2-methylprop-2-enylamino)butanoic acid has a molecular weight of 171.24 g/mol, XLogP of 1.26, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(2-methylprop-2-enylamino)butanoic acid is sourced from PubChem (CID 43468785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).