3-[N-[2-(azetidin-3-ylidene)propanoyl]anilino]propanoic acid

C15H18N2O3 — CID 116677005

IUPAC3-[N-[2-(azetidin-3-ylidene)propanoyl]anilino]propanoic acid
SMILESCC(C(=O)N(CCC(=O)O)c1ccccc1)=C1CNC1
InChIInChI=1S/C15H18N2O3/c1-11(12-9-16-10-12)15(20)17(8-7-14(18)19)13-5-3-2-4-6-13/h2-6,16H,7-10H2,1H3,(H,18,19)
InChIKeyUPBYHFRKHJATIN-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.41
Rot. Bonds5

About 3-[N-[2-(azetidin-3-ylidene)propanoyl]anilino]propanoic acid

3-[N-[2-(azetidin-3-ylidene)propanoyl]anilino]propanoic acid (PubChem CID 116677005) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 3-[N-[2-(azetidin-3-ylidene)propanoyl]anilino]propanoic acid.

Molecular Properties

Compound Name3-[N-[2-(azetidin-3-ylidene)propanoyl]anilino]propanoic acid
PubChem CID116677005
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name3-[N-[2-(azetidin-3-ylidene)propanoyl]anilino]propanoic acid
SMILESCC(C(=O)N(CCC(=O)O)c1ccccc1)=C1CNC1
InChIInChI=1S/C15H18N2O3/c1-11(12-9-16-10-12)15(20)17(8-7-14(18)19)13-5-3-2-4-6-13/h2-6,16H,7-10H2,1H3,(H,18,19)
InChIKeyUPBYHFRKHJATIN-UHFFFAOYSA-N
XLogP1.41
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[N-(2-acetamidopropanoyl)anilino]propanoic acid
CID 60830268
3-[N-(2-methoxypropanoyl)anilino]propanoic acid
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3-[N-(diethylcarbamoyl)anilino]propanoic acid
CID 61186963
3-(N-[(2S)-2-aminobutanoyl]anilino)propanoic acid
CID 79023442
3-[N-(piperidin-4-ylcarbamoyl)anilino]propanoic acid
CID 61402703
3-(N-(2-amino-3,3-dimethylbutanoyl)anilino)propanoic acid
CID 76894166
3-[N-(butylcarbamoyl)anilino]propanoic acid
CID 60828926
3-amino-4-[N-(2-carboxyethyl)anilino]-4-oxobutanoic acid
CID 64897103
3-[N-(piperidine-3-carbonyl)anilino]propanoic acid
CID 61160684
3-(N-(2,5-dimethylthiophene-3-carbonyl)anilino)propanoic acid
CID 60831959
3-(N-(3-amino-2,2-dimethylpropanoyl)anilino)propanoic acid
CID 115426559
3-(N-octanoylanilino)propanoic acid
CID 60831115

Frequently Asked Questions

What is the IUPAC name of 3-[N-[2-(azetidin-3-ylidene)propanoyl]anilino]propanoic acid?
The IUPAC name of 3-[N-[2-(azetidin-3-ylidene)propanoyl]anilino]propanoic acid (CID 116677005) is 3-[N-[2-(azetidin-3-ylidene)propanoyl]anilino]propanoic acid.
What is the SMILES notation for 3-[N-[2-(azetidin-3-ylidene)propanoyl]anilino]propanoic acid?
The canonical SMILES for 3-[N-[2-(azetidin-3-ylidene)propanoyl]anilino]propanoic acid is CC(C(=O)N(CCC(=O)O)c1ccccc1)=C1CNC1.
What is the InChIKey of 3-[N-[2-(azetidin-3-ylidene)propanoyl]anilino]propanoic acid?
The InChIKey is UPBYHFRKHJATIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-11(12-9-16-10-12)15(20)17(8-7-14(18)19)13-5-3-2-4-6-13/h2-6,16H,7-10H2,1H3,(H,18,19).
What are the key properties of 3-[N-[2-(azetidin-3-ylidene)propanoyl]anilino]propanoic acid?
3-[N-[2-(azetidin-3-ylidene)propanoyl]anilino]propanoic acid has a molecular weight of 274.32 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-[2-(azetidin-3-ylidene)propanoyl]anilino]propanoic acid is sourced from PubChem (CID 116677005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).