tert-butyl 2-[(2R,3R)-2-formylsulfanyl-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate

C36H35N2O6PS — CID 57099854

IUPACtert-butyl 2-[(2R,3R)-2-formylsulfanyl-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
SMILESCC(C)(C)OC(=O)C(N1C(=O)[C@@H](NC(=O)COc2ccccc2)[C@H]1SC=O)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H35N2O6PS/c1-36(2,3)44-35(42)33(38-32(41)31(34(38)46-25-39)37-30(40)24-43-26-16-8-4-9-17-26)45(27-18-10-5-11-19-27,28-20-12-6-13-21-28)29-22-14-7-15-23-29/h4-23,25,31,34H,24H2,1-3H3,(H,37,40)/t31-,34-/m1/s1
InChIKeyYEVJPSSHEMSBGP-QIKUIUABSA-N
MW654.73 g/mol
LogP4.11
Rot. Bonds11

About tert-butyl 2-[(2R,3R)-2-formylsulfanyl-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate

tert-butyl 2-[(2R,3R)-2-formylsulfanyl-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate (PubChem CID 57099854) has the molecular formula C36H35N2O6PS and a molecular weight of 654.73 g/mol. Its IUPAC name is tert-butyl 2-[(2R,3R)-2-formylsulfanyl-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate.

Molecular Properties

Compound Nametert-butyl 2-[(2R,3R)-2-formylsulfanyl-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
PubChem CID57099854
Molecular FormulaC36H35N2O6PS
Molecular Weight654.73 g/mol
Exact Mass654.20
IUPAC Nametert-butyl 2-[(2R,3R)-2-formylsulfanyl-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
SMILESCC(C)(C)OC(=O)C(N1C(=O)[C@@H](NC(=O)COc2ccccc2)[C@H]1SC=O)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H35N2O6PS/c1-36(2,3)44-35(42)33(38-32(41)31(34(38)46-25-39)37-30(40)24-43-26-16-8-4-9-17-26)45(27-18-10-5-11-19-27,28-20-12-6-13-21-28)29-22-14-7-15-23-29/h4-23,25,31,34H,24H2,1-3H3,(H,37,40)/t31-,34-/m1/s1
InChIKeyYEVJPSSHEMSBGP-QIKUIUABSA-N
XLogP4.11
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.73
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[(2R,3R)-2-(2-hydroxypropylsulfanyl)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
CID 88795978
tert-butyl 2-[(2R,3R)-2-(2-methylpropanoylsulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-2-oxoacetate
CID 88750829
methyl 2-[2-[(2R,3R)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-(tributyl-λ5-phosphanylidene)ethyl]-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-2-yl]sulfanylacetyl]cyclopropane-1-carboxylate
CID 88599986
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
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
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-hydroxy-2-[2-oxo-3-[(2-phenoxyacetyl)amino]-4-sulfanylazetidin-1-yl]acetate
CID 54462129
tert-butyl (6S)-3-methyl-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 22821363
2,2,2-trichloroethyl 2-[2-(acetyldisulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-hydroxybut-2-enoate
CID 88808443
tert-butyl (6R,7R)-4-ethoxy-3-methyl-5,5,8-trioxo-7-[(2-phenoxyacetyl)amino]-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 10367875
methyl (6R,7R)-8-oxo-7-[(2-phenoxyacetyl)amino]-3-[(triphenyl-λ5-phosphanylidene)methyl]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
CID 11758602
(Z)-2-[2-chloro-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-4-methoxy-3-methylbut-2-enoic acid
CID 70591765

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2R,3R)-2-formylsulfanyl-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?
The IUPAC name of tert-butyl 2-[(2R,3R)-2-formylsulfanyl-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate (CID 57099854) is tert-butyl 2-[(2R,3R)-2-formylsulfanyl-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate.
What is the SMILES notation for tert-butyl 2-[(2R,3R)-2-formylsulfanyl-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?
The canonical SMILES for tert-butyl 2-[(2R,3R)-2-formylsulfanyl-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate is CC(C)(C)OC(=O)C(N1C(=O)[C@@H](NC(=O)COc2ccccc2)[C@H]1SC=O)=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl 2-[(2R,3R)-2-formylsulfanyl-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?
The InChIKey is YEVJPSSHEMSBGP-QIKUIUABSA-N. The full InChI is InChI=1S/C36H35N2O6PS/c1-36(2,3)44-35(42)33(38-32(41)31(34(38)46-25-39)37-30(40)24-43-26-16-8-4-9-17-26)45(27-18-10-5-11-19-27,28-20-12-6-13-21-28)29-22-14-7-15-23-29/h4-23,25,31,34H,24H2,1-3H3,(H,37,40)/t31-,34-/m1/s1.
What are the key properties of tert-butyl 2-[(2R,3R)-2-formylsulfanyl-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?
tert-butyl 2-[(2R,3R)-2-formylsulfanyl-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate has a molecular weight of 654.73 g/mol, XLogP of 4.11, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2R,3R)-2-formylsulfanyl-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate is sourced from PubChem (CID 57099854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).