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

C8H15NO2 — CID 43468284

IUPAC3-methyl-2-(prop-2-enylamino)butanoic acid
SMILESC=CCNC(C(=O)O)C(C)C
InChIInChI=1S/C8H15NO2/c1-4-5-9-7(6(2)3)8(10)11/h4,6-7,9H,1,5H2,2-3H3,(H,10,11)
InChIKeyLLKUVGOJGHHDTJ-UHFFFAOYSA-N
MW157.21 g/mol
LogP0.87
Rot. Bonds5

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

3-methyl-2-(prop-2-enylamino)butanoic acid (PubChem CID 43468284) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is 3-methyl-2-(prop-2-enylamino)butanoic acid.

Molecular Properties

Compound Name3-methyl-2-(prop-2-enylamino)butanoic acid
PubChem CID43468284
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Name3-methyl-2-(prop-2-enylamino)butanoic acid
SMILESC=CCNC(C(=O)O)C(C)C
InChIInChI=1S/C8H15NO2/c1-4-5-9-7(6(2)3)8(10)11/h4,6-7,9H,1,5H2,2-3H3,(H,10,11)
InChIKeyLLKUVGOJGHHDTJ-UHFFFAOYSA-N
XLogP0.87
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.21
LogP ≤ 50.87
H-Bond Donors ≤ 52
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 3-methyl-2-(prop-2-enylamino)butanoic acid?
The IUPAC name of 3-methyl-2-(prop-2-enylamino)butanoic acid (CID 43468284) is 3-methyl-2-(prop-2-enylamino)butanoic acid.
What is the SMILES notation for 3-methyl-2-(prop-2-enylamino)butanoic acid?
The canonical SMILES for 3-methyl-2-(prop-2-enylamino)butanoic acid is C=CCNC(C(=O)O)C(C)C.
What is the InChIKey of 3-methyl-2-(prop-2-enylamino)butanoic acid?
The InChIKey is LLKUVGOJGHHDTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2/c1-4-5-9-7(6(2)3)8(10)11/h4,6-7,9H,1,5H2,2-3H3,(H,10,11).
What are the key properties of 3-methyl-2-(prop-2-enylamino)butanoic acid?
3-methyl-2-(prop-2-enylamino)butanoic acid has a molecular weight of 157.21 g/mol, XLogP of 0.87, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(prop-2-enylamino)butanoic acid is sourced from PubChem (CID 43468284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).