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

C22H25NO3S — CID 11079503

IUPAC[(1S)-1-[(3S,4S)-2-oxo-1-[(1S)-1-phenylethyl]-4-(phenylsulfanylmethyl)azetidin-3-yl]ethyl] acetate
SMILESCC(=O)O[C@@H](C)[C@H]1C(=O)N([C@@H](C)c2ccccc2)[C@@H]1CSc1ccccc1
InChIInChI=1S/C22H25NO3S/c1-15(18-10-6-4-7-11-18)23-20(14-27-19-12-8-5-9-13-19)21(22(23)25)16(2)26-17(3)24/h4-13,15-16,20-21H,14H2,1-3H3/t15-,16-,20+,21+/m0/s1
InChIKeyYMDBJMSRKZVTRY-LVNJIZSUSA-N
MW383.51 g/mol
LogP4.32
Rot. Bonds7

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

[(1S)-1-[(3S,4S)-2-oxo-1-[(1S)-1-phenylethyl]-4-(phenylsulfanylmethyl)azetidin-3-yl]ethyl] acetate (PubChem CID 11079503) has the molecular formula C22H25NO3S and a molecular weight of 383.51 g/mol. Its IUPAC name is [(1S)-1-[(3S,4S)-2-oxo-1-[(1S)-1-phenylethyl]-4-(phenylsulfanylmethyl)azetidin-3-yl]ethyl] acetate.

Molecular Properties

Compound Name[(1S)-1-[(3S,4S)-2-oxo-1-[(1S)-1-phenylethyl]-4-(phenylsulfanylmethyl)azetidin-3-yl]ethyl] acetate
PubChem CID11079503
Molecular FormulaC22H25NO3S
Molecular Weight383.51 g/mol
Exact Mass383.16
IUPAC Name[(1S)-1-[(3S,4S)-2-oxo-1-[(1S)-1-phenylethyl]-4-(phenylsulfanylmethyl)azetidin-3-yl]ethyl] acetate
SMILESCC(=O)O[C@@H](C)[C@H]1C(=O)N([C@@H](C)c2ccccc2)[C@@H]1CSc1ccccc1
InChIInChI=1S/C22H25NO3S/c1-15(18-10-6-4-7-11-18)23-20(14-27-19-12-8-5-9-13-19)21(22(23)25)16(2)26-17(3)24/h4-13,15-16,20-21H,14H2,1-3H3/t15-,16-,20+,21+/m0/s1
InChIKeyYMDBJMSRKZVTRY-LVNJIZSUSA-N
XLogP4.32
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.51
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1S)-1-[(3S,4S)-2-oxo-1-[(1S)-1-phenylethyl]-4-(phenylsulfanylmethyl)azetidin-3-yl]ethyl] acetate with MolForge

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Related Compounds

[(1S)-1-[(2S,3S)-2-[bis(phenylsulfanyl)methyl]-4-oxo-1-[(1S)-1-phenylethyl]azetidin-3-yl]ethyl] acetate
CID 11092190
[(1S)-1-[(2R,3R)-2-[bis(phenylsulfanyl)methyl]-4-oxo-1-[(1S)-1-phenylethyl]azetidin-3-yl]ethyl] acetate
CID 11134748
Methyl 3-[benzyl-[2-(2-fluorophenyl)sulfanylacetyl]amino]-2-methylpropanoate
CID 56293992
Methyl 3-[benzyl-[2-(4-fluorophenyl)sulfanylacetyl]amino]-2-methylpropanoate
CID 56294121
Methyl 3-[benzyl-[3-(4-fluorophenyl)sulfanylpropanoyl]amino]-2-methylpropanoate
CID 56295914
ethyl (2S,3S,4S)-2,5,5-trimethyl-1-[(1S)-1-phenylethyl]-4-phenylsulfanylpyrrolidine-3-carboxylate
CID 11350031
ethyl (2S,3R,4S)-2,5,5-trimethyl-1-[(1S)-1-phenylethyl]-4-phenylsulfanylpyrrolidine-3-carboxylate
CID 101217250
1-Benzyl-3-(1-hydroxyethyl)-4-(1-phenylsulfanylpropan-2-yl)azetidin-2-one
CID 67834008
Methyl 3-(2-benzylsulfanyl-4-oxoazetidin-1-yl)-3-phenylpropanoate
CID 174386029
2-Phenylsulfanylethyl 2-[1-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl]acetate
CID 175838032
(3R,4S)-3-ethyl-1-[(1S)-1-phenylethyl]-4-(phenylsulfanylmethyl)azetidin-2-one
CID 10914354
[(1S)-1-[(3R,4R)-2-oxo-1-[(1S)-1-phenylethyl]-4-(phenylsulfanylmethyl)azetidin-3-yl]ethyl] acetate
CID 10915971

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(3S,4S)-2-oxo-1-[(1S)-1-phenylethyl]-4-(phenylsulfanylmethyl)azetidin-3-yl]ethyl] acetate?
The IUPAC name of [(1S)-1-[(3S,4S)-2-oxo-1-[(1S)-1-phenylethyl]-4-(phenylsulfanylmethyl)azetidin-3-yl]ethyl] acetate (CID 11079503) is [(1S)-1-[(3S,4S)-2-oxo-1-[(1S)-1-phenylethyl]-4-(phenylsulfanylmethyl)azetidin-3-yl]ethyl] acetate.
What is the SMILES notation for [(1S)-1-[(3S,4S)-2-oxo-1-[(1S)-1-phenylethyl]-4-(phenylsulfanylmethyl)azetidin-3-yl]ethyl] acetate?
The canonical SMILES for [(1S)-1-[(3S,4S)-2-oxo-1-[(1S)-1-phenylethyl]-4-(phenylsulfanylmethyl)azetidin-3-yl]ethyl] acetate is CC(=O)O[C@@H](C)[C@H]1C(=O)N([C@@H](C)c2ccccc2)[C@@H]1CSc1ccccc1.
What is the InChIKey of [(1S)-1-[(3S,4S)-2-oxo-1-[(1S)-1-phenylethyl]-4-(phenylsulfanylmethyl)azetidin-3-yl]ethyl] acetate?
The InChIKey is YMDBJMSRKZVTRY-LVNJIZSUSA-N. The full InChI is InChI=1S/C22H25NO3S/c1-15(18-10-6-4-7-11-18)23-20(14-27-19-12-8-5-9-13-19)21(22(23)25)16(2)26-17(3)24/h4-13,15-16,20-21H,14H2,1-3H3/t15-,16-,20+,21+/m0/s1.
What are the key properties of [(1S)-1-[(3S,4S)-2-oxo-1-[(1S)-1-phenylethyl]-4-(phenylsulfanylmethyl)azetidin-3-yl]ethyl] acetate?
[(1S)-1-[(3S,4S)-2-oxo-1-[(1S)-1-phenylethyl]-4-(phenylsulfanylmethyl)azetidin-3-yl]ethyl] acetate has a molecular weight of 383.51 g/mol, XLogP of 4.32, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(3S,4S)-2-oxo-1-[(1S)-1-phenylethyl]-4-(phenylsulfanylmethyl)azetidin-3-yl]ethyl] acetate is sourced from PubChem (CID 11079503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).