(2R,3S)-1-[3-methyl-1-[(4-nitrophenyl)methoxy]-1-oxobut-2-en-2-yl]-4-oxo-3-[(2-phenylacetyl)amino]azetidine-2-sulfinic acid

C23H23N3O8S — CID 14193462

IUPAC(2R,3S)-1-[3-methyl-1-[(4-nitrophenyl)methoxy]-1-oxobut-2-en-2-yl]-4-oxo-3-[(2-phenylacetyl)amino]azetidine-2-sulfinic acid
SMILESCC(C)=C(C(=O)OCc1ccc([N+](=O)[O-])cc1)N1C(=O)[C@H](NC(=O)Cc2ccccc2)[C@H]1S(=O)O
InChIInChI=1S/C23H23N3O8S/c1-14(2)20(23(29)34-13-16-8-10-17(11-9-16)26(30)31)25-21(28)19(22(25)35(32)33)24-18(27)12-15-6-4-3-5-7-15/h3-11,19,22H,12-13H2,1-2H3,(H,24,27)(H,32,33)/t19-,22+/m0/s1
InChIKeyAWIIBKKSDGSSOE-SIKLNZKXSA-N
MW501.52 g/mol
LogP2.05
Rot. Bonds9

About (2R,3S)-1-[3-methyl-1-[(4-nitrophenyl)methoxy]-1-oxobut-2-en-2-yl]-4-oxo-3-[(2-phenylacetyl)amino]azetidine-2-sulfinic acid

(2R,3S)-1-[3-methyl-1-[(4-nitrophenyl)methoxy]-1-oxobut-2-en-2-yl]-4-oxo-3-[(2-phenylacetyl)amino]azetidine-2-sulfinic acid (PubChem CID 14193462) has the molecular formula C23H23N3O8S and a molecular weight of 501.52 g/mol. Its IUPAC name is (2R,3S)-1-[3-methyl-1-[(4-nitrophenyl)methoxy]-1-oxobut-2-en-2-yl]-4-oxo-3-[(2-phenylacetyl)amino]azetidine-2-sulfinic acid.

Molecular Properties

Compound Name(2R,3S)-1-[3-methyl-1-[(4-nitrophenyl)methoxy]-1-oxobut-2-en-2-yl]-4-oxo-3-[(2-phenylacetyl)amino]azetidine-2-sulfinic acid
PubChem CID14193462
Molecular FormulaC23H23N3O8S
Molecular Weight501.52 g/mol
Exact Mass501.12
IUPAC Name(2R,3S)-1-[3-methyl-1-[(4-nitrophenyl)methoxy]-1-oxobut-2-en-2-yl]-4-oxo-3-[(2-phenylacetyl)amino]azetidine-2-sulfinic acid
SMILESCC(C)=C(C(=O)OCc1ccc([N+](=O)[O-])cc1)N1C(=O)[C@H](NC(=O)Cc2ccccc2)[C@H]1S(=O)O
InChIInChI=1S/C23H23N3O8S/c1-14(2)20(23(29)34-13-16-8-10-17(11-9-16)26(30)31)25-21(28)19(22(25)35(32)33)24-18(27)12-15-6-4-3-5-7-15/h3-11,19,22H,12-13H2,1-2H3,(H,24,27)(H,32,33)/t19-,22+/m0/s1
InChIKeyAWIIBKKSDGSSOE-SIKLNZKXSA-N
XLogP2.05
TPSA156.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.52
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl)methyl 2-[(2R,3R)-2-benzylsulfinamoyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoate
CID 67593930
(4-nitrophenyl)methyl 2-[3-[(2-formyloxy-2-phenylacetyl)amino]-2-(3-methoxy-3-oxopropyl)sulfinyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoate
CID 22770388
1-[3-methyl-1-[(4-nitrophenyl)methoxy]-1-oxobut-3-en-2-yl]-4-oxo-3-[(2-phenoxyacetyl)amino]azetidine-2-sulfinic acid
CID 13071358
(4-nitrophenyl)methyl (Z)-3-hydroxy-2-[2-(methoxymethylsulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]but-2-enoate
CID 70547191
(4-nitrophenyl)methyl 2-hydroxy-2-[2-oxo-3-[(2-phenylacetyl)amino]-4-sulfanylazetidin-1-yl]acetate
CID 87889537
(4-nitrophenyl)methyl (3S,5R,6R)-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate
CID 139675440
(4-nitrophenyl)methyl 2-[3-[(2-formyloxy-2-phenylacetyl)amino]-2-(3-methoxy-3-oxopropyl)sulfanyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoate
CID 22770433
(4-nitrophenyl)methyl (6R)-3-methyl-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70559791
(4-nitrophenyl)methyl (5S,6R,7R)-3-methyl-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 56630216
(4-nitrophenyl)methyl 4-bromo-2-[2-formylsulfanyl-4-oxo-3-[(2-thiophen-2-ylacetyl)amino]azetidin-1-yl]-3-hydroxybut-2-enoate
CID 88823826
(4-nitrophenyl)methyl (3R,5R,6R)-3-methyl-4,7-dioxo-6-[(2-phenylacetyl)amino]-4λ4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate
CID 139675474
(4-nitrophenyl)methyl (5R)-4,4,7-trioxo-6-[(2-phenylacetyl)amino]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70425352

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-1-[3-methyl-1-[(4-nitrophenyl)methoxy]-1-oxobut-2-en-2-yl]-4-oxo-3-[(2-phenylacetyl)amino]azetidine-2-sulfinic acid?
The IUPAC name of (2R,3S)-1-[3-methyl-1-[(4-nitrophenyl)methoxy]-1-oxobut-2-en-2-yl]-4-oxo-3-[(2-phenylacetyl)amino]azetidine-2-sulfinic acid (CID 14193462) is (2R,3S)-1-[3-methyl-1-[(4-nitrophenyl)methoxy]-1-oxobut-2-en-2-yl]-4-oxo-3-[(2-phenylacetyl)amino]azetidine-2-sulfinic acid.
What is the SMILES notation for (2R,3S)-1-[3-methyl-1-[(4-nitrophenyl)methoxy]-1-oxobut-2-en-2-yl]-4-oxo-3-[(2-phenylacetyl)amino]azetidine-2-sulfinic acid?
The canonical SMILES for (2R,3S)-1-[3-methyl-1-[(4-nitrophenyl)methoxy]-1-oxobut-2-en-2-yl]-4-oxo-3-[(2-phenylacetyl)amino]azetidine-2-sulfinic acid is CC(C)=C(C(=O)OCc1ccc([N+](=O)[O-])cc1)N1C(=O)[C@H](NC(=O)Cc2ccccc2)[C@H]1S(=O)O.
What is the InChIKey of (2R,3S)-1-[3-methyl-1-[(4-nitrophenyl)methoxy]-1-oxobut-2-en-2-yl]-4-oxo-3-[(2-phenylacetyl)amino]azetidine-2-sulfinic acid?
The InChIKey is AWIIBKKSDGSSOE-SIKLNZKXSA-N. The full InChI is InChI=1S/C23H23N3O8S/c1-14(2)20(23(29)34-13-16-8-10-17(11-9-16)26(30)31)25-21(28)19(22(25)35(32)33)24-18(27)12-15-6-4-3-5-7-15/h3-11,19,22H,12-13H2,1-2H3,(H,24,27)(H,32,33)/t19-,22+/m0/s1.
What are the key properties of (2R,3S)-1-[3-methyl-1-[(4-nitrophenyl)methoxy]-1-oxobut-2-en-2-yl]-4-oxo-3-[(2-phenylacetyl)amino]azetidine-2-sulfinic acid?
(2R,3S)-1-[3-methyl-1-[(4-nitrophenyl)methoxy]-1-oxobut-2-en-2-yl]-4-oxo-3-[(2-phenylacetyl)amino]azetidine-2-sulfinic acid has a molecular weight of 501.52 g/mol, XLogP of 2.05, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-1-[3-methyl-1-[(4-nitrophenyl)methoxy]-1-oxobut-2-en-2-yl]-4-oxo-3-[(2-phenylacetyl)amino]azetidine-2-sulfinic acid is sourced from PubChem (CID 14193462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).