2-[3-[(2-hydroxyimino-2-phenylacetyl)amino]-2-oxoazetidin-1-yl]-3-phenylsulfanylpropanoic acid

C20H19N3O5S — CID 173412801

IUPAC2-[3-[(2-hydroxyimino-2-phenylacetyl)amino]-2-oxoazetidin-1-yl]-3-phenylsulfanylpropanoic acid
SMILESO=C(NC1CN(C(CSc2ccccc2)C(=O)O)C1=O)C(=NO)c1ccccc1
InChIInChI=1S/C20H19N3O5S/c24-18(17(22-28)13-7-3-1-4-8-13)21-15-11-23(19(15)25)16(20(26)27)12-29-14-9-5-2-6-10-14/h1-10,15-16,28H,11-12H2,(H,21,24)(H,26,27)
InChIKeyOHWAEKOHTRDWLO-UHFFFAOYSA-N
MW413.46 g/mol
LogP1.44
Rot. Bonds8

About 2-[3-[(2-hydroxyimino-2-phenylacetyl)amino]-2-oxoazetidin-1-yl]-3-phenylsulfanylpropanoic acid

2-[3-[(2-hydroxyimino-2-phenylacetyl)amino]-2-oxoazetidin-1-yl]-3-phenylsulfanylpropanoic acid (PubChem CID 173412801) has the molecular formula C20H19N3O5S and a molecular weight of 413.46 g/mol. Its IUPAC name is 2-[3-[(2-hydroxyimino-2-phenylacetyl)amino]-2-oxoazetidin-1-yl]-3-phenylsulfanylpropanoic acid.

Molecular Properties

Compound Name2-[3-[(2-hydroxyimino-2-phenylacetyl)amino]-2-oxoazetidin-1-yl]-3-phenylsulfanylpropanoic acid
PubChem CID173412801
Molecular FormulaC20H19N3O5S
Molecular Weight413.46 g/mol
Exact Mass413.10
IUPAC Name2-[3-[(2-hydroxyimino-2-phenylacetyl)amino]-2-oxoazetidin-1-yl]-3-phenylsulfanylpropanoic acid
SMILESO=C(NC1CN(C(CSc2ccccc2)C(=O)O)C1=O)C(=NO)c1ccccc1
InChIInChI=1S/C20H19N3O5S/c24-18(17(22-28)13-7-3-1-4-8-13)21-15-11-23(19(15)25)16(20(26)27)12-29-14-9-5-2-6-10-14/h1-10,15-16,28H,11-12H2,(H,21,24)(H,26,27)
InChIKeyOHWAEKOHTRDWLO-UHFFFAOYSA-N
XLogP1.44
TPSA119.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_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-[3-[(2-hydroxyimino-2-phenylacetyl)amino]-2-oxoazetidin-1-yl]-3-phenylsulfanylpropanoic acid?
The IUPAC name of 2-[3-[(2-hydroxyimino-2-phenylacetyl)amino]-2-oxoazetidin-1-yl]-3-phenylsulfanylpropanoic acid (CID 173412801) is 2-[3-[(2-hydroxyimino-2-phenylacetyl)amino]-2-oxoazetidin-1-yl]-3-phenylsulfanylpropanoic acid.
What is the SMILES notation for 2-[3-[(2-hydroxyimino-2-phenylacetyl)amino]-2-oxoazetidin-1-yl]-3-phenylsulfanylpropanoic acid?
The canonical SMILES for 2-[3-[(2-hydroxyimino-2-phenylacetyl)amino]-2-oxoazetidin-1-yl]-3-phenylsulfanylpropanoic acid is O=C(NC1CN(C(CSc2ccccc2)C(=O)O)C1=O)C(=NO)c1ccccc1.
What is the InChIKey of 2-[3-[(2-hydroxyimino-2-phenylacetyl)amino]-2-oxoazetidin-1-yl]-3-phenylsulfanylpropanoic acid?
The InChIKey is OHWAEKOHTRDWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O5S/c24-18(17(22-28)13-7-3-1-4-8-13)21-15-11-23(19(15)25)16(20(26)27)12-29-14-9-5-2-6-10-14/h1-10,15-16,28H,11-12H2,(H,21,24)(H,26,27).
What are the key properties of 2-[3-[(2-hydroxyimino-2-phenylacetyl)amino]-2-oxoazetidin-1-yl]-3-phenylsulfanylpropanoic acid?
2-[3-[(2-hydroxyimino-2-phenylacetyl)amino]-2-oxoazetidin-1-yl]-3-phenylsulfanylpropanoic acid has a molecular weight of 413.46 g/mol, XLogP of 1.44, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-hydroxyimino-2-phenylacetyl)amino]-2-oxoazetidin-1-yl]-3-phenylsulfanylpropanoic acid is sourced from PubChem (CID 173412801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).