2-[1-(2-aminopent-4-enoyl)azetidin-3-yl]propanoic acid

C11H18N2O3 — CID 116682246

IUPAC2-[1-(2-aminopent-4-enoyl)azetidin-3-yl]propanoic acid
SMILESC=CCC(N)C(=O)N1CC(C(C)C(=O)O)C1
InChIInChI=1S/C11H18N2O3/c1-3-4-9(12)10(14)13-5-8(6-13)7(2)11(15)16/h3,7-9H,1,4-6,12H2,2H3,(H,15,16)
InChIKeyIICKMVICOIWRTH-UHFFFAOYSA-N
MW226.28 g/mol
LogP0.07
Rot. Bonds5

About 2-[1-(2-aminopent-4-enoyl)azetidin-3-yl]propanoic acid

2-[1-(2-aminopent-4-enoyl)azetidin-3-yl]propanoic acid (PubChem CID 116682246) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is 2-[1-(2-aminopent-4-enoyl)azetidin-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[1-(2-aminopent-4-enoyl)azetidin-3-yl]propanoic acid
PubChem CID116682246
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Name2-[1-(2-aminopent-4-enoyl)azetidin-3-yl]propanoic acid
SMILESC=CCC(N)C(=O)N1CC(C(C)C(=O)O)C1
InChIInChI=1S/C11H18N2O3/c1-3-4-9(12)10(14)13-5-8(6-13)7(2)11(15)16/h3,7-9H,1,4-6,12H2,2H3,(H,15,16)
InChIKeyIICKMVICOIWRTH-UHFFFAOYSA-N
XLogP0.07
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[(2S)-2-aminopropanoyl]azetidin-3-yl]propanoic acid
CID 104892415
2-amino-1-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]pent-4-en-1-one
CID 102932657
2-[1-[propan-2-yl(prop-2-enyl)carbamoyl]azetidin-3-yl]propanoic acid
CID 116683533
2-amino-1-(4-hydroxy-3-methylpiperidin-1-yl)pent-4-en-1-one
CID 114678359
2-amino-1-(3-hydroxy-4-methylpiperidin-1-yl)pent-4-en-1-one
CID 102957240
3-(1-carboxyethyl)azetidine-1-carboxylic acid
CID 123935097
2-[1-(4-aminopentanoyl)azetidin-3-yl]propanoic acid
CID 116682380
2-aminopent-4-enoic acid;cyclohexane
CID 174929503
2-[1-[2-(carbamoylamino)propanoyl]azetidin-3-yl]propanoic acid
CID 116681220
2-[1-(2-prop-2-enylsulfanylethylcarbamoyl)azetidin-3-yl]propanoic acid
CID 106430852
2-[1-(3-amino-2-methyl-3-phenylpropanoyl)azetidin-3-yl]propanoic acid
CID 116682227
2-amino-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)pent-4-en-1-one
CID 114409263

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-aminopent-4-enoyl)azetidin-3-yl]propanoic acid?
The IUPAC name of 2-[1-(2-aminopent-4-enoyl)azetidin-3-yl]propanoic acid (CID 116682246) is 2-[1-(2-aminopent-4-enoyl)azetidin-3-yl]propanoic acid.
What is the SMILES notation for 2-[1-(2-aminopent-4-enoyl)azetidin-3-yl]propanoic acid?
The canonical SMILES for 2-[1-(2-aminopent-4-enoyl)azetidin-3-yl]propanoic acid is C=CCC(N)C(=O)N1CC(C(C)C(=O)O)C1.
What is the InChIKey of 2-[1-(2-aminopent-4-enoyl)azetidin-3-yl]propanoic acid?
The InChIKey is IICKMVICOIWRTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-3-4-9(12)10(14)13-5-8(6-13)7(2)11(15)16/h3,7-9H,1,4-6,12H2,2H3,(H,15,16).
What are the key properties of 2-[1-(2-aminopent-4-enoyl)azetidin-3-yl]propanoic acid?
2-[1-(2-aminopent-4-enoyl)azetidin-3-yl]propanoic acid has a molecular weight of 226.28 g/mol, XLogP of 0.07, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-aminopent-4-enoyl)azetidin-3-yl]propanoic acid is sourced from PubChem (CID 116682246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).