[(1S)-1-[(2S,3S)-2-[bis(phenylsulfanyl)methyl]-4-oxo-1-[(1S)-1-phenylethyl]azetidin-3-yl]ethyl] acetate

C28H29NO3S2 — CID 11092190

IUPAC[(1S)-1-[(2S,3S)-2-[bis(phenylsulfanyl)methyl]-4-oxo-1-[(1S)-1-phenylethyl]azetidin-3-yl]ethyl] acetate
SMILESCC(=O)O[C@@H](C)[C@H]1C(=O)N([C@@H](C)c2ccccc2)[C@@H]1C(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C28H29NO3S2/c1-19(22-13-7-4-8-14-22)29-26(25(27(29)31)20(2)32-21(3)30)28(33-23-15-9-5-10-16-23)34-24-17-11-6-12-18-24/h4-20,25-26,28H,1-3H3/t19-,20-,25+,26-/m0/s1
InChIKeyVTCDREAEHDALHH-GLDZPFRISA-N
MW491.68 g/mol
LogP6.44
Rot. Bonds9

About [(1S)-1-[(2S,3S)-2-[bis(phenylsulfanyl)methyl]-4-oxo-1-[(1S)-1-phenylethyl]azetidin-3-yl]ethyl] acetate

[(1S)-1-[(2S,3S)-2-[bis(phenylsulfanyl)methyl]-4-oxo-1-[(1S)-1-phenylethyl]azetidin-3-yl]ethyl] acetate (PubChem CID 11092190) has the molecular formula C28H29NO3S2 and a molecular weight of 491.68 g/mol. Its IUPAC name is [(1S)-1-[(2S,3S)-2-[bis(phenylsulfanyl)methyl]-4-oxo-1-[(1S)-1-phenylethyl]azetidin-3-yl]ethyl] acetate.

Molecular Properties

Compound Name[(1S)-1-[(2S,3S)-2-[bis(phenylsulfanyl)methyl]-4-oxo-1-[(1S)-1-phenylethyl]azetidin-3-yl]ethyl] acetate
PubChem CID11092190
Molecular FormulaC28H29NO3S2
Molecular Weight491.68 g/mol
Exact Mass491.16
IUPAC Name[(1S)-1-[(2S,3S)-2-[bis(phenylsulfanyl)methyl]-4-oxo-1-[(1S)-1-phenylethyl]azetidin-3-yl]ethyl] acetate
SMILESCC(=O)O[C@@H](C)[C@H]1C(=O)N([C@@H](C)c2ccccc2)[C@@H]1C(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C28H29NO3S2/c1-19(22-13-7-4-8-14-22)29-26(25(27(29)31)20(2)32-21(3)30)28(33-23-15-9-5-10-16-23)34-24-17-11-6-12-18-24/h4-20,25-26,28H,1-3H3/t19-,20-,25+,26-/m0/s1
InChIKeyVTCDREAEHDALHH-GLDZPFRISA-N
XLogP6.44
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.68
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(2S,3R)-4-[2,2-bis(phenylsulfanyl)ethenyl-[(1S)-1-phenylethyl]amino]-3-bromo-4-oxobutan-2-yl] acetate
CID 10984655
[(1S)-1-[(2R,3R)-2-[bis(phenylsulfanyl)methyl]-4-oxo-1-[(1S)-1-phenylethyl]azetidin-3-yl]ethyl] acetate
CID 11134748
(3R,4S)-1-benzhydryl-3-ethyl-4-phenylsulfanylazetidin-2-one
CID 15624091
1-Benzyl-3-(1-hydroxyethyl)-4-(1-phenylsulfanylpropan-2-yl)azetidin-2-one
CID 67834008
(3R,4S)-4-[bis(phenylsulfanyl)methyl]-3-ethyl-1-[(1S)-1-phenylethyl]azetidin-2-one
CID 10884565
[(1S)-1-[(3R,4R)-2-oxo-1-[(1S)-1-phenylethyl]-4-(phenylsulfanylmethyl)azetidin-3-yl]ethyl] acetate
CID 10915971
[(1S)-1-[(3S,4S)-2-oxo-1-[(1S)-1-phenylethyl]-4-(phenylsulfanylmethyl)azetidin-3-yl]ethyl] acetate
CID 11079503
Ethyl 4-(dibenzylamino)-4-oxo-2-phenylsulfanylbutanoate
CID 11419111
ethyl (3S,4S)-1-tert-butyl-2-oxo-4-phenyl-3-phenylsulfanylazetidine-3-carboxylate
CID 11501857
ethyl (6S,7S)-8-oxo-6-phenyl-7-phenylsulfanyl-5-thia-1-azabicyclo[4.2.0]octane-7-carboxylate
CID 11516876
ethyl (3S,4S)-1-benzyl-2-oxo-4-phenyl-3-phenylsulfanylazetidine-3-carboxylate
CID 11538952
(3S,4S)-3-[(1R)-1-hydroxyethyl]-1-[(1S)-1-phenylethyl]-4-(phenylsulfanylmethyl)azetidin-2-one
CID 11727575

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(2S,3S)-2-[bis(phenylsulfanyl)methyl]-4-oxo-1-[(1S)-1-phenylethyl]azetidin-3-yl]ethyl] acetate?
The IUPAC name of [(1S)-1-[(2S,3S)-2-[bis(phenylsulfanyl)methyl]-4-oxo-1-[(1S)-1-phenylethyl]azetidin-3-yl]ethyl] acetate (CID 11092190) is [(1S)-1-[(2S,3S)-2-[bis(phenylsulfanyl)methyl]-4-oxo-1-[(1S)-1-phenylethyl]azetidin-3-yl]ethyl] acetate.
What is the SMILES notation for [(1S)-1-[(2S,3S)-2-[bis(phenylsulfanyl)methyl]-4-oxo-1-[(1S)-1-phenylethyl]azetidin-3-yl]ethyl] acetate?
The canonical SMILES for [(1S)-1-[(2S,3S)-2-[bis(phenylsulfanyl)methyl]-4-oxo-1-[(1S)-1-phenylethyl]azetidin-3-yl]ethyl] acetate is CC(=O)O[C@@H](C)[C@H]1C(=O)N([C@@H](C)c2ccccc2)[C@@H]1C(Sc1ccccc1)Sc1ccccc1.
What is the InChIKey of [(1S)-1-[(2S,3S)-2-[bis(phenylsulfanyl)methyl]-4-oxo-1-[(1S)-1-phenylethyl]azetidin-3-yl]ethyl] acetate?
The InChIKey is VTCDREAEHDALHH-GLDZPFRISA-N. The full InChI is InChI=1S/C28H29NO3S2/c1-19(22-13-7-4-8-14-22)29-26(25(27(29)31)20(2)32-21(3)30)28(33-23-15-9-5-10-16-23)34-24-17-11-6-12-18-24/h4-20,25-26,28H,1-3H3/t19-,20-,25+,26-/m0/s1.
What are the key properties of [(1S)-1-[(2S,3S)-2-[bis(phenylsulfanyl)methyl]-4-oxo-1-[(1S)-1-phenylethyl]azetidin-3-yl]ethyl] acetate?
[(1S)-1-[(2S,3S)-2-[bis(phenylsulfanyl)methyl]-4-oxo-1-[(1S)-1-phenylethyl]azetidin-3-yl]ethyl] acetate has a molecular weight of 491.68 g/mol, XLogP of 6.44, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(2S,3S)-2-[bis(phenylsulfanyl)methyl]-4-oxo-1-[(1S)-1-phenylethyl]azetidin-3-yl]ethyl] acetate is sourced from PubChem (CID 11092190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).