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

C38H41N2O5PS — CID 88795978

IUPACtert-butyl 2-[(2R,3R)-2-(2-hydroxypropylsulfanyl)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
SMILESCC(O)CS[C@@H]1[C@H](NC(=O)Cc2ccccc2)C(=O)N1C(C(=O)OC(C)(C)C)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H41N2O5PS/c1-27(41)26-47-36-33(39-32(42)25-28-17-9-5-10-18-28)34(43)40(36)35(37(44)45-38(2,3)4)46(29-19-11-6-12-20-29,30-21-13-7-14-22-30)31-23-15-8-16-24-31/h5-24,27,33,36,41H,25-26H2,1-4H3,(H,39,42)/t27?,33-,36-/m1/s1
InChIKeyPBHXERDFMAUUII-LBZOHKNRSA-N
MW668.80 g/mol
LogP4.46
Rot. Bonds11

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

tert-butyl 2-[(2R,3R)-2-(2-hydroxypropylsulfanyl)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate (PubChem CID 88795978) has the molecular formula C38H41N2O5PS and a molecular weight of 668.80 g/mol. Its IUPAC name is tert-butyl 2-[(2R,3R)-2-(2-hydroxypropylsulfanyl)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate.

Molecular Properties

Compound Nametert-butyl 2-[(2R,3R)-2-(2-hydroxypropylsulfanyl)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
PubChem CID88795978
Molecular FormulaC38H41N2O5PS
Molecular Weight668.80 g/mol
Exact Mass668.25
IUPAC Nametert-butyl 2-[(2R,3R)-2-(2-hydroxypropylsulfanyl)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
SMILESCC(O)CS[C@@H]1[C@H](NC(=O)Cc2ccccc2)C(=O)N1C(C(=O)OC(C)(C)C)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H41N2O5PS/c1-27(41)26-47-36-33(39-32(42)25-28-17-9-5-10-18-28)34(43)40(36)35(37(44)45-38(2,3)4)46(29-19-11-6-12-20-29,30-21-13-7-14-22-30)31-23-15-8-16-24-31/h5-24,27,33,36,41H,25-26H2,1-4H3,(H,39,42)/t27?,33-,36-/m1/s1
InChIKeyPBHXERDFMAUUII-LBZOHKNRSA-N
XLogP4.46
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.80
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[(2R,3R)-2-formylsulfanyl-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
CID 57099854
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
tert-butyl 2-dimethoxyphosphoryl-2-[(2R,3R)-2-(2-hydroxy-2-phenylethyl)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]acetate
CID 11376235
tert-butyl (6S)-3-formyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 54438082
tert-butyl (6R,7R)-3-[(1R)-1-hydroxy-2,2-dimethylbut-3-enyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 10917711
tert-butyl 2-hydroxy-2-[2-oxo-3-[(2-phenoxyacetyl)amino]-4-sulfanylazetidin-1-yl]acetate
CID 54462129
[(6R,7R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-4,8-dioxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-triphenylphosphanium bromide
CID 88638590
4-bromo-2-[2-formylsulfanyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-hydroxybut-2-enoic acid
CID 131710652
tert-butyl (6S)-3,5,8-trioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 54386396
tert-butyl 3-[(benzylamino)methyl]azetidine-1-carboxylate
CID 53415255

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2R,3R)-2-(2-hydroxypropylsulfanyl)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?
The IUPAC name of tert-butyl 2-[(2R,3R)-2-(2-hydroxypropylsulfanyl)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate (CID 88795978) is tert-butyl 2-[(2R,3R)-2-(2-hydroxypropylsulfanyl)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate.
What is the SMILES notation for tert-butyl 2-[(2R,3R)-2-(2-hydroxypropylsulfanyl)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?
The canonical SMILES for tert-butyl 2-[(2R,3R)-2-(2-hydroxypropylsulfanyl)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate is CC(O)CS[C@@H]1[C@H](NC(=O)Cc2ccccc2)C(=O)N1C(C(=O)OC(C)(C)C)=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl 2-[(2R,3R)-2-(2-hydroxypropylsulfanyl)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?
The InChIKey is PBHXERDFMAUUII-LBZOHKNRSA-N. The full InChI is InChI=1S/C38H41N2O5PS/c1-27(41)26-47-36-33(39-32(42)25-28-17-9-5-10-18-28)34(43)40(36)35(37(44)45-38(2,3)4)46(29-19-11-6-12-20-29,30-21-13-7-14-22-30)31-23-15-8-16-24-31/h5-24,27,33,36,41H,25-26H2,1-4H3,(H,39,42)/t27?,33-,36-/m1/s1.
What are the key properties of tert-butyl 2-[(2R,3R)-2-(2-hydroxypropylsulfanyl)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?
tert-butyl 2-[(2R,3R)-2-(2-hydroxypropylsulfanyl)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate has a molecular weight of 668.80 g/mol, XLogP of 4.46, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2R,3R)-2-(2-hydroxypropylsulfanyl)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate is sourced from PubChem (CID 88795978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).