2-[[2-(azetidin-3-ylidene)propanoylamino]methyl]butanoic acid

C11H18N2O3 — CID 116678180

IUPAC2-[[2-(azetidin-3-ylidene)propanoylamino]methyl]butanoic acid
SMILESCCC(CNC(=O)C(C)=C1CNC1)C(=O)O
InChIInChI=1S/C11H18N2O3/c1-3-8(11(15)16)6-13-10(14)7(2)9-4-12-5-9/h8,12H,3-6H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyVXUBASUUGCSZBC-UHFFFAOYSA-N
MW226.28 g/mol
LogP0.13
Rot. Bonds5

About 2-[[2-(azetidin-3-ylidene)propanoylamino]methyl]butanoic acid

2-[[2-(azetidin-3-ylidene)propanoylamino]methyl]butanoic acid (PubChem CID 116678180) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is 2-[[2-(azetidin-3-ylidene)propanoylamino]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[2-(azetidin-3-ylidene)propanoylamino]methyl]butanoic acid
PubChem CID116678180
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Name2-[[2-(azetidin-3-ylidene)propanoylamino]methyl]butanoic acid
SMILESCCC(CNC(=O)C(C)=C1CNC1)C(=O)O
InChIInChI=1S/C11H18N2O3/c1-3-8(11(15)16)6-13-10(14)7(2)9-4-12-5-9/h8,12H,3-6H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyVXUBASUUGCSZBC-UHFFFAOYSA-N
XLogP0.13
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 50.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(azetidin-3-ylidene)-N-(2-ethylbutyl)propanamide
CID 116679121
2-(azetidin-3-ylidene)-N-(2-hydroxypentyl)propanamide
CID 116679068
2-(azetidin-3-ylidene)-N-(2-hydroxy-4-methylpentyl)propanamide
CID 107152926
2-(azetidin-3-ylidene)-N-(3-hydroxybutyl)propanamide
CID 116678145
2-(azetidin-3-ylidene)-N-prop-2-ynylpropanamide
CID 116674617
(2S)-2-[2-(azetidin-3-ylidene)propanoylamino]-5-methoxy-5-oxopentanoic acid
CID 107824205
2-(azetidin-3-ylidene)-N-(2-sulfamoylethyl)propanamide
CID 116674896
2-[[(2-piperidin-4-ylacetyl)amino]methyl]butanoic acid
CID 65224540
2-[[[(2R)-2-aminopropanoyl]amino]methyl]butanoic acid
CID 65224335
N-[2-(2-amino-2-oxoethoxy)ethyl]-2-(azetidin-3-ylidene)propanamide
CID 106236627
2-[(4-methylpentanoylamino)methyl]butanoic acid
CID 65218039
2-[(2-aminobutanoylamino)methyl]butanoic acid
CID 65224441

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(azetidin-3-ylidene)propanoylamino]methyl]butanoic acid?
The IUPAC name of 2-[[2-(azetidin-3-ylidene)propanoylamino]methyl]butanoic acid (CID 116678180) is 2-[[2-(azetidin-3-ylidene)propanoylamino]methyl]butanoic acid.
What is the SMILES notation for 2-[[2-(azetidin-3-ylidene)propanoylamino]methyl]butanoic acid?
The canonical SMILES for 2-[[2-(azetidin-3-ylidene)propanoylamino]methyl]butanoic acid is CCC(CNC(=O)C(C)=C1CNC1)C(=O)O.
What is the InChIKey of 2-[[2-(azetidin-3-ylidene)propanoylamino]methyl]butanoic acid?
The InChIKey is VXUBASUUGCSZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-3-8(11(15)16)6-13-10(14)7(2)9-4-12-5-9/h8,12H,3-6H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 2-[[2-(azetidin-3-ylidene)propanoylamino]methyl]butanoic acid?
2-[[2-(azetidin-3-ylidene)propanoylamino]methyl]butanoic acid has a molecular weight of 226.28 g/mol, XLogP of 0.13, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(azetidin-3-ylidene)propanoylamino]methyl]butanoic acid is sourced from PubChem (CID 116678180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).