2-[1-(1-benzyl-2-oxo-4-phenylazetidin-3-ylidene)but-2-en-2-ylamino]oxyacetic acid

C22H22N2O4 — CID 57225796

IUPAC2-[1-(1-benzyl-2-oxo-4-phenylazetidin-3-ylidene)but-2-en-2-ylamino]oxyacetic acid
SMILESCC=C(C=C1C(=O)N(Cc2ccccc2)C1c1ccccc1)NOCC(=O)O
InChIInChI=1S/C22H22N2O4/c1-2-18(23-28-15-20(25)26)13-19-21(17-11-7-4-8-12-17)24(22(19)27)14-16-9-5-3-6-10-16/h2-13,21,23H,14-15H2,1H3,(H,25,26)
InChIKeyUTJAJVCPVAHVEY-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.21
Rot. Bonds8

About 2-[1-(1-benzyl-2-oxo-4-phenylazetidin-3-ylidene)but-2-en-2-ylamino]oxyacetic acid

2-[1-(1-benzyl-2-oxo-4-phenylazetidin-3-ylidene)but-2-en-2-ylamino]oxyacetic acid (PubChem CID 57225796) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is 2-[1-(1-benzyl-2-oxo-4-phenylazetidin-3-ylidene)but-2-en-2-ylamino]oxyacetic acid.

Molecular Properties

Compound Name2-[1-(1-benzyl-2-oxo-4-phenylazetidin-3-ylidene)but-2-en-2-ylamino]oxyacetic acid
PubChem CID57225796
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name2-[1-(1-benzyl-2-oxo-4-phenylazetidin-3-ylidene)but-2-en-2-ylamino]oxyacetic acid
SMILESCC=C(C=C1C(=O)N(Cc2ccccc2)C1c1ccccc1)NOCC(=O)O
InChIInChI=1S/C22H22N2O4/c1-2-18(23-28-15-20(25)26)13-19-21(17-11-7-4-8-12-17)24(22(19)27)14-16-9-5-3-6-10-16/h2-13,21,23H,14-15H2,1H3,(H,25,26)
InChIKeyUTJAJVCPVAHVEY-UHFFFAOYSA-N
XLogP3.21
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-benzyl-2-oxo-4-phenylazetidin-3-ylidene)but-2-en-2-ylamino]oxyacetic acid?
The IUPAC name of 2-[1-(1-benzyl-2-oxo-4-phenylazetidin-3-ylidene)but-2-en-2-ylamino]oxyacetic acid (CID 57225796) is 2-[1-(1-benzyl-2-oxo-4-phenylazetidin-3-ylidene)but-2-en-2-ylamino]oxyacetic acid.
What is the SMILES notation for 2-[1-(1-benzyl-2-oxo-4-phenylazetidin-3-ylidene)but-2-en-2-ylamino]oxyacetic acid?
The canonical SMILES for 2-[1-(1-benzyl-2-oxo-4-phenylazetidin-3-ylidene)but-2-en-2-ylamino]oxyacetic acid is CC=C(C=C1C(=O)N(Cc2ccccc2)C1c1ccccc1)NOCC(=O)O.
What is the InChIKey of 2-[1-(1-benzyl-2-oxo-4-phenylazetidin-3-ylidene)but-2-en-2-ylamino]oxyacetic acid?
The InChIKey is UTJAJVCPVAHVEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-2-18(23-28-15-20(25)26)13-19-21(17-11-7-4-8-12-17)24(22(19)27)14-16-9-5-3-6-10-16/h2-13,21,23H,14-15H2,1H3,(H,25,26).
What are the key properties of 2-[1-(1-benzyl-2-oxo-4-phenylazetidin-3-ylidene)but-2-en-2-ylamino]oxyacetic acid?
2-[1-(1-benzyl-2-oxo-4-phenylazetidin-3-ylidene)but-2-en-2-ylamino]oxyacetic acid has a molecular weight of 378.43 g/mol, XLogP of 3.21, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-benzyl-2-oxo-4-phenylazetidin-3-ylidene)but-2-en-2-ylamino]oxyacetic acid is sourced from PubChem (CID 57225796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).