3-(3-methylbut-2-enylamino)propanoic acid

C8H15NO2 — CID 43466710

IUPAC3-(3-methylbut-2-enylamino)propanoic acid
SMILESCC(C)=CCNCCC(=O)O
InChIInChI=1S/C8H15NO2/c1-7(2)3-5-9-6-4-8(10)11/h3,9H,4-6H2,1-2H3,(H,10,11)
InChIKeySWFZZPVNVVTKTM-UHFFFAOYSA-N
MW157.21 g/mol
LogP1.02
Rot. Bonds5

About 3-(3-methylbut-2-enylamino)propanoic acid

3-(3-methylbut-2-enylamino)propanoic acid (PubChem CID 43466710) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is 3-(3-methylbut-2-enylamino)propanoic acid.

Molecular Properties

Compound Name3-(3-methylbut-2-enylamino)propanoic acid
PubChem CID43466710
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Name3-(3-methylbut-2-enylamino)propanoic acid
SMILESCC(C)=CCNCCC(=O)O
InChIInChI=1S/C8H15NO2/c1-7(2)3-5-9-6-4-8(10)11/h3,9H,4-6H2,1-2H3,(H,10,11)
InChIKeySWFZZPVNVVTKTM-UHFFFAOYSA-N
XLogP1.02
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 ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbut-2-enylamino)propanoic acid?
The IUPAC name of 3-(3-methylbut-2-enylamino)propanoic acid (CID 43466710) is 3-(3-methylbut-2-enylamino)propanoic acid.
What is the SMILES notation for 3-(3-methylbut-2-enylamino)propanoic acid?
The canonical SMILES for 3-(3-methylbut-2-enylamino)propanoic acid is CC(C)=CCNCCC(=O)O.
What is the InChIKey of 3-(3-methylbut-2-enylamino)propanoic acid?
The InChIKey is SWFZZPVNVVTKTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2/c1-7(2)3-5-9-6-4-8(10)11/h3,9H,4-6H2,1-2H3,(H,10,11).
What are the key properties of 3-(3-methylbut-2-enylamino)propanoic acid?
3-(3-methylbut-2-enylamino)propanoic acid has a molecular weight of 157.21 g/mol, XLogP of 1.02, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbut-2-enylamino)propanoic acid is sourced from PubChem (CID 43466710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).