(4-nitrophenyl)methyl 3-(2,2-dimethylpropanoylsulfanyl)-2-[(2R,3S)-2-ethylsulfanyl-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-1-yl]-3-(3-fluorophenoxy)prop-2-enoate

C28H31FN2O8S2 — CID 88641826

IUPAC(4-nitrophenyl)methyl 3-(2,2-dimethylpropanoylsulfanyl)-2-[(2R,3S)-2-ethylsulfanyl-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-1-yl]-3-(3-fluorophenoxy)prop-2-enoate
SMILESCCS[C@@H]1[C@@H]([C@@H](C)O)C(=O)N1C(C(=O)OCc1ccc([N+](=O)[O-])cc1)=C(Oc1cccc(F)c1)SC(=O)C(C)(C)C
InChIInChI=1S/C28H31FN2O8S2/c1-6-40-24-21(16(2)32)23(33)30(24)22(25(34)38-15-17-10-12-19(13-11-17)31(36)37)26(41-27(35)28(3,4)5)39-20-9-7-8-18(29)14-20/h7-14,16,21,24,32H,6,15H2,1-5H3/t16-,21+,24-/m1/s1
InChIKeyCJASYIQVZGEIQF-FBJLLXQBSA-N
MW606.69 g/mol
LogP5.25
Rot. Bonds11

About (4-nitrophenyl)methyl 3-(2,2-dimethylpropanoylsulfanyl)-2-[(2R,3S)-2-ethylsulfanyl-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-1-yl]-3-(3-fluorophenoxy)prop-2-enoate

(4-nitrophenyl)methyl 3-(2,2-dimethylpropanoylsulfanyl)-2-[(2R,3S)-2-ethylsulfanyl-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-1-yl]-3-(3-fluorophenoxy)prop-2-enoate (PubChem CID 88641826) has the molecular formula C28H31FN2O8S2 and a molecular weight of 606.69 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 3-(2,2-dimethylpropanoylsulfanyl)-2-[(2R,3S)-2-ethylsulfanyl-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-1-yl]-3-(3-fluorophenoxy)prop-2-enoate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 3-(2,2-dimethylpropanoylsulfanyl)-2-[(2R,3S)-2-ethylsulfanyl-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-1-yl]-3-(3-fluorophenoxy)prop-2-enoate
PubChem CID88641826
Molecular FormulaC28H31FN2O8S2
Molecular Weight606.69 g/mol
Exact Mass606.15
IUPAC Name(4-nitrophenyl)methyl 3-(2,2-dimethylpropanoylsulfanyl)-2-[(2R,3S)-2-ethylsulfanyl-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-1-yl]-3-(3-fluorophenoxy)prop-2-enoate
SMILESCCS[C@@H]1[C@@H]([C@@H](C)O)C(=O)N1C(C(=O)OCc1ccc([N+](=O)[O-])cc1)=C(Oc1cccc(F)c1)SC(=O)C(C)(C)C
InChIInChI=1S/C28H31FN2O8S2/c1-6-40-24-21(16(2)32)23(33)30(24)22(25(34)38-15-17-10-12-19(13-11-17)31(36)37)26(41-27(35)28(3,4)5)39-20-9-7-8-18(29)14-20/h7-14,16,21,24,32H,6,15H2,1-5H3/t16-,21+,24-/m1/s1
InChIKeyCJASYIQVZGEIQF-FBJLLXQBSA-N
XLogP5.25
TPSA136.28 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.69
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl)methyl 2-[(2S,3S)-2-chloro-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-1-yl]-3-[4-(cyanomethyl)phenoxy]-3-(2,2-dimethylpropanoylsulfanyl)prop-2-enoate
CID 54454737
(4-nitrophenyl)methyl 3-[4-(benzenecarbonothioyl)phenoxy]-2-[(2R,3S)-2-ethylsulfanyl-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-1-yl]-5,5-dimethyl-4-oxohex-2-enoate
CID 54318038
3-(2-cyanophenoxy)-3-(2,2-dimethylpropanoylsulfanyl)-2-[(2R,3S)-2-ethylsulfanyl-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-1-yl]prop-2-enoic acid
CID 56608686
(4-nitrophenyl)methyl 3-(2,2-dimethylpropanoylsulfanyl)-2-(2-oxo-4-prop-2-enylsulfinylazetidin-1-yl)-3-phenoxyprop-2-enoate
CID 88661581
(2,3,4,5,6-pentafluorophenyl) 4-[3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[3-methyl-1-[(4-nitrophenyl)methoxy]-1-oxobut-2-en-2-yl]-4-oxoazetidin-2-yl]sulfanylcarbonylsulfanyloxybenzoate
CID 88652700
(4-nitrophenyl)methyl 3-chloro-2-(2-ethylsulfanyl-4-oxoazetidin-1-yl)pent-2-enoate
CID 88807625
(4-nitrophenyl)methyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-ethylsulfanylcarbothioylsulfanyl-4-oxoazetidin-1-yl]-2-oxoacetate
CID 13476338
(4-nitrophenyl)methyl 3-methyl-2-[(3S,4R)-3-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-2-oxo-4-(2-oxo-2-phenylsulfanylethyl)azetidin-1-yl]but-2-enoate
CID 86753536
(4-nitrophenyl)methyl (E)-2-(2-ethylsulfanyl-4-oxoazetidin-1-yl)-3-methoxypent-2-enoate
CID 70611304
1-fluoro-3-[(4-nitrophenyl)methoxy]benzene
CID 22137955
(4-nitrophenyl)methyl 2-[2-(3-ethoxy-3-oxopropyl)sulfanyl-4-oxo-3-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]azetidin-1-yl]-3-methylbut-3-enoate
CID 149253390
(4-nitrophenyl)methyl (Z)-3-hydroxy-2-[2-(methoxymethylsulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]but-2-enoate
CID 70547191

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 3-(2,2-dimethylpropanoylsulfanyl)-2-[(2R,3S)-2-ethylsulfanyl-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-1-yl]-3-(3-fluorophenoxy)prop-2-enoate?
The IUPAC name of (4-nitrophenyl)methyl 3-(2,2-dimethylpropanoylsulfanyl)-2-[(2R,3S)-2-ethylsulfanyl-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-1-yl]-3-(3-fluorophenoxy)prop-2-enoate (CID 88641826) is (4-nitrophenyl)methyl 3-(2,2-dimethylpropanoylsulfanyl)-2-[(2R,3S)-2-ethylsulfanyl-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-1-yl]-3-(3-fluorophenoxy)prop-2-enoate.
What is the SMILES notation for (4-nitrophenyl)methyl 3-(2,2-dimethylpropanoylsulfanyl)-2-[(2R,3S)-2-ethylsulfanyl-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-1-yl]-3-(3-fluorophenoxy)prop-2-enoate?
The canonical SMILES for (4-nitrophenyl)methyl 3-(2,2-dimethylpropanoylsulfanyl)-2-[(2R,3S)-2-ethylsulfanyl-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-1-yl]-3-(3-fluorophenoxy)prop-2-enoate is CCS[C@@H]1[C@@H]([C@@H](C)O)C(=O)N1C(C(=O)OCc1ccc([N+](=O)[O-])cc1)=C(Oc1cccc(F)c1)SC(=O)C(C)(C)C.
What is the InChIKey of (4-nitrophenyl)methyl 3-(2,2-dimethylpropanoylsulfanyl)-2-[(2R,3S)-2-ethylsulfanyl-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-1-yl]-3-(3-fluorophenoxy)prop-2-enoate?
The InChIKey is CJASYIQVZGEIQF-FBJLLXQBSA-N. The full InChI is InChI=1S/C28H31FN2O8S2/c1-6-40-24-21(16(2)32)23(33)30(24)22(25(34)38-15-17-10-12-19(13-11-17)31(36)37)26(41-27(35)28(3,4)5)39-20-9-7-8-18(29)14-20/h7-14,16,21,24,32H,6,15H2,1-5H3/t16-,21+,24-/m1/s1.
What are the key properties of (4-nitrophenyl)methyl 3-(2,2-dimethylpropanoylsulfanyl)-2-[(2R,3S)-2-ethylsulfanyl-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-1-yl]-3-(3-fluorophenoxy)prop-2-enoate?
(4-nitrophenyl)methyl 3-(2,2-dimethylpropanoylsulfanyl)-2-[(2R,3S)-2-ethylsulfanyl-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-1-yl]-3-(3-fluorophenoxy)prop-2-enoate has a molecular weight of 606.69 g/mol, XLogP of 5.25, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 3-(2,2-dimethylpropanoylsulfanyl)-2-[(2R,3S)-2-ethylsulfanyl-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-1-yl]-3-(3-fluorophenoxy)prop-2-enoate is sourced from PubChem (CID 88641826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).