2-[2-oxo-3-[(2-phenoxyacetyl)amino]-4-[2-(2,2,2-trichloroethoxycarbonyloxy)acetyl]sulfanylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetic acid

C36H30Cl3N2O9PS — CID 57074895

IUPAC2-[2-oxo-3-[(2-phenoxyacetyl)amino]-4-[2-(2,2,2-trichloroethoxycarbonyloxy)acetyl]sulfanylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetic acid
SMILESO=C(COc1ccccc1)NC1C(=O)N(C(C(=O)O)=P(c2ccccc2)(c2ccccc2)c2ccccc2)C1SC(=O)COC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C36H30Cl3N2O9PS/c37-36(38,39)23-50-35(47)49-22-29(43)52-33-30(40-28(42)21-48-24-13-5-1-6-14-24)31(44)41(33)32(34(45)46)51(25-15-7-2-8-16-25,26-17-9-3-10-18-26)27-19-11-4-12-20-27/h1-20,30,33H,21-23H2,(H,40,42)(H,45,46)
InChIKeyIXMHMIBCPUMGOV-UHFFFAOYSA-N
MW804.04 g/mol
LogP4.71
Rot. Bonds13

About 2-[2-oxo-3-[(2-phenoxyacetyl)amino]-4-[2-(2,2,2-trichloroethoxycarbonyloxy)acetyl]sulfanylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetic acid

2-[2-oxo-3-[(2-phenoxyacetyl)amino]-4-[2-(2,2,2-trichloroethoxycarbonyloxy)acetyl]sulfanylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetic acid (PubChem CID 57074895) has the molecular formula C36H30Cl3N2O9PS and a molecular weight of 804.04 g/mol. Its IUPAC name is 2-[2-oxo-3-[(2-phenoxyacetyl)amino]-4-[2-(2,2,2-trichloroethoxycarbonyloxy)acetyl]sulfanylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetic acid.

Molecular Properties

Compound Name2-[2-oxo-3-[(2-phenoxyacetyl)amino]-4-[2-(2,2,2-trichloroethoxycarbonyloxy)acetyl]sulfanylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetic acid
PubChem CID57074895
Molecular FormulaC36H30Cl3N2O9PS
Molecular Weight804.04 g/mol
Exact Mass802.05
IUPAC Name2-[2-oxo-3-[(2-phenoxyacetyl)amino]-4-[2-(2,2,2-trichloroethoxycarbonyloxy)acetyl]sulfanylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetic acid
SMILESO=C(COc1ccccc1)NC1C(=O)N(C(C(=O)O)=P(c2ccccc2)(c2ccccc2)c2ccccc2)C1SC(=O)COC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C36H30Cl3N2O9PS/c37-36(38,39)23-50-35(47)49-22-29(43)52-33-30(40-28(42)21-48-24-13-5-1-6-14-24)31(44)41(33)32(34(45)46)51(25-15-7-2-8-16-25,26-17-9-3-10-18-26)27-19-11-4-12-20-27/h1-20,30,33H,21-23H2,(H,40,42)(H,45,46)
InChIKeyIXMHMIBCPUMGOV-UHFFFAOYSA-N
XLogP4.71
TPSA148.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500804.04
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

benzyl 2-[2-oxo-3-[(2-phenoxyacetyl)amino]-4-[2-(2,2,2-trichloroethoxycarbonyloxy)acetyl]sulfanylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
CID 20530279
tert-butyl 2-[(2R,3R)-2-formylsulfanyl-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
CID 57099854
2,2,2-trichloroethyl 2-[2-(acetyldisulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-hydroxybut-2-enoate
CID 88808443
2,2,2-trichloroethyl (6R)-3,3-dimethyl-6-[(2-phenoxyacetyl)amino]-7-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 88840220
methyl (E)-3-hydroxy-2-[(2R,3R)-2-methylsulfanyl-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]but-2-enoate
CID 54679882
tert-butyl 2-[(2R,3R)-2-(2-methylpropanoylsulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-2-oxoacetate
CID 88750829
methyl 2-[(2R,3R)-2-acetylsulfanyl-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-2-chloroacetate
CID 88750825
(Z)-2-[2-chloro-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-4-methoxy-3-methylbut-2-enoic acid
CID 70591765
2,2,2-trichloroethyl (6R)-3-(benzoylsulfanylmethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
CID 88823382
N-[(2S,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]-2-phenoxyacetamide
CID 11162770
2,2,2-trichloroethyl (4R,6R,7R)-4-(3-diazo-2-oxopropyl)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 135778761
2,2,2-trichloroethyl 3-methyl-4-methylidene-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 12785010

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-3-[(2-phenoxyacetyl)amino]-4-[2-(2,2,2-trichloroethoxycarbonyloxy)acetyl]sulfanylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetic acid?
The IUPAC name of 2-[2-oxo-3-[(2-phenoxyacetyl)amino]-4-[2-(2,2,2-trichloroethoxycarbonyloxy)acetyl]sulfanylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetic acid (CID 57074895) is 2-[2-oxo-3-[(2-phenoxyacetyl)amino]-4-[2-(2,2,2-trichloroethoxycarbonyloxy)acetyl]sulfanylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetic acid.
What is the SMILES notation for 2-[2-oxo-3-[(2-phenoxyacetyl)amino]-4-[2-(2,2,2-trichloroethoxycarbonyloxy)acetyl]sulfanylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetic acid?
The canonical SMILES for 2-[2-oxo-3-[(2-phenoxyacetyl)amino]-4-[2-(2,2,2-trichloroethoxycarbonyloxy)acetyl]sulfanylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetic acid is O=C(COc1ccccc1)NC1C(=O)N(C(C(=O)O)=P(c2ccccc2)(c2ccccc2)c2ccccc2)C1SC(=O)COC(=O)OCC(Cl)(Cl)Cl.
What is the InChIKey of 2-[2-oxo-3-[(2-phenoxyacetyl)amino]-4-[2-(2,2,2-trichloroethoxycarbonyloxy)acetyl]sulfanylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetic acid?
The InChIKey is IXMHMIBCPUMGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30Cl3N2O9PS/c37-36(38,39)23-50-35(47)49-22-29(43)52-33-30(40-28(42)21-48-24-13-5-1-6-14-24)31(44)41(33)32(34(45)46)51(25-15-7-2-8-16-25,26-17-9-3-10-18-26)27-19-11-4-12-20-27/h1-20,30,33H,21-23H2,(H,40,42)(H,45,46).
What are the key properties of 2-[2-oxo-3-[(2-phenoxyacetyl)amino]-4-[2-(2,2,2-trichloroethoxycarbonyloxy)acetyl]sulfanylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetic acid?
2-[2-oxo-3-[(2-phenoxyacetyl)amino]-4-[2-(2,2,2-trichloroethoxycarbonyloxy)acetyl]sulfanylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetic acid has a molecular weight of 804.04 g/mol, XLogP of 4.71, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-3-[(2-phenoxyacetyl)amino]-4-[2-(2,2,2-trichloroethoxycarbonyloxy)acetyl]sulfanylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetic acid is sourced from PubChem (CID 57074895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).