(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

C28H28ClN3O8S — CID 54454737

IUPAC(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
SMILESC[C@@H](O)[C@H]1C(=O)N(C(C(=O)OCc2ccc([N+](=O)[O-])cc2)=C(Oc2ccc(CC#N)cc2)SC(=O)C(C)(C)C)[C@H]1Cl
InChIInChI=1S/C28H28ClN3O8S/c1-16(33)21-23(29)31(24(21)34)22(25(35)39-15-18-5-9-19(10-6-18)32(37)38)26(41-27(36)28(2,3)4)40-20-11-7-17(8-12-20)13-14-30/h5-12,16,21,23,33H,13,15H2,1-4H3/t16-,21-,23-/m1/s1
InChIKeyWXJUCSNIMSYCSQ-FQQGMQMYSA-N
MW602.07 g/mol
LogP4.66
Rot. Bonds10

About (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

(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 (PubChem CID 54454737) has the molecular formula C28H28ClN3O8S and a molecular weight of 602.07 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID54454737
Molecular FormulaC28H28ClN3O8S
Molecular Weight602.07 g/mol
Exact Mass601.13
IUPAC Name(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
SMILESC[C@@H](O)[C@H]1C(=O)N(C(C(=O)OCc2ccc([N+](=O)[O-])cc2)=C(Oc2ccc(CC#N)cc2)SC(=O)C(C)(C)C)[C@H]1Cl
InChIInChI=1S/C28H28ClN3O8S/c1-16(33)21-23(29)31(24(21)34)22(25(35)39-15-18-5-9-19(10-6-18)32(37)38)26(41-27(36)28(2,3)4)40-20-11-7-17(8-12-20)13-14-30/h5-12,16,21,23,33H,13,15H2,1-4H3/t16-,21-,23-/m1/s1
InChIKeyWXJUCSNIMSYCSQ-FQQGMQMYSA-N
XLogP4.66
TPSA160.07 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.07
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

(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
(4-nitrophenyl)methyl 3-(2,2-dimethylpropanoylsulfanyl)-2-(2-oxo-4-prop-2-enylsulfinylazetidin-1-yl)-3-phenoxyprop-2-enoate
CID 88661581
(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
(4-nitrophenyl)methyl (5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 22839821
(5R,6S)-6-[(1S)-1-hydroxyethyl]-3-[2-[(4-nitrophenyl)methoxy]-2-oxoethyl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70452427
(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 4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-3-oxobutanoate
CID 67683895
(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 4,4-dimethyl-2-[(2R,3S)-2-methylsulfanyl-3-[(1S)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]-3-oxopentanoate
CID 11410979
(4-nitrophenyl)methyl 6-[(1R)-1-hydroxyethyl]-3-(2-hydroxyethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70431130
(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 (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 8845464

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H](O)[C@H]1C(=O)N(C(C(=O)OCc2ccc([N+](=O)[O-])cc2)=C(Oc2ccc(CC#N)cc2)SC(=O)C(C)(C)C)[C@H]1Cl.
What is the InChIKey of (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?
The InChIKey is WXJUCSNIMSYCSQ-FQQGMQMYSA-N. The full InChI is InChI=1S/C28H28ClN3O8S/c1-16(33)21-23(29)31(24(21)34)22(25(35)39-15-18-5-9-19(10-6-18)32(37)38)26(41-27(36)28(2,3)4)40-20-11-7-17(8-12-20)13-14-30/h5-12,16,21,23,33H,13,15H2,1-4H3/t16-,21-,23-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 602.07 g/mol, XLogP of 4.66, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 54454737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).