4-bromo-2-[2-formylsulfanyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-hydroxybut-2-enoic acid

C16H15BrN2O6S — CID 131710652

IUPAC4-bromo-2-[2-formylsulfanyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-hydroxybut-2-enoic acid
SMILESO=CSC1C(NC(=O)Cc2ccccc2)C(=O)N1C(C(=O)O)=C(O)CBr
InChIInChI=1S/C16H15BrN2O6S/c17-7-10(21)13(16(24)25)19-14(23)12(15(19)26-8-20)18-11(22)6-9-4-2-1-3-5-9/h1-5,8,12,15,21H,6-7H2,(H,18,22)(H,24,25)
InChIKeySBWNNVWYJSNNAW-UHFFFAOYSA-N
MW443.28 g/mol
LogP1.05
Rot. Bonds8

About 4-bromo-2-[2-formylsulfanyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-hydroxybut-2-enoic acid

4-bromo-2-[2-formylsulfanyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-hydroxybut-2-enoic acid (PubChem CID 131710652) has the molecular formula C16H15BrN2O6S and a molecular weight of 443.28 g/mol. Its IUPAC name is 4-bromo-2-[2-formylsulfanyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-hydroxybut-2-enoic acid.

Molecular Properties

Compound Name4-bromo-2-[2-formylsulfanyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-hydroxybut-2-enoic acid
PubChem CID131710652
Molecular FormulaC16H15BrN2O6S
Molecular Weight443.28 g/mol
Exact Mass441.98
IUPAC Name4-bromo-2-[2-formylsulfanyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-hydroxybut-2-enoic acid
SMILESO=CSC1C(NC(=O)Cc2ccccc2)C(=O)N1C(C(=O)O)=C(O)CBr
InChIInChI=1S/C16H15BrN2O6S/c17-7-10(21)13(16(24)25)19-14(23)12(15(19)26-8-20)18-11(22)6-9-4-2-1-3-5-9/h1-5,8,12,15,21H,6-7H2,(H,18,22)(H,24,25)
InChIKeySBWNNVWYJSNNAW-UHFFFAOYSA-N
XLogP1.05
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.28
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

phenacyl (E)-4-bromo-2-[2-formylsulfanyl-4-oxo-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]azetidin-1-yl]-3-hydroxybut-2-enoate
CID 88794412
propoxymethyl 4-bromo-2-[2-formylsulfanyl-4-oxo-3-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]azetidin-1-yl]-3-hydroxybut-2-enoate
CID 173455972
(4-methoxyphenyl)methyl (E)-2-[3-[[2-(2-benzhydryloxyphenyl)acetyl]amino]-2-formylsulfanyl-4-oxoazetidin-1-yl]-4-bromo-3-hydroxybut-2-enoate
CID 88823495
(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
2-[3-(N-acetylanilino)-2-formylsulfanyl-4-oxoazetidin-1-yl]-4-bromo-3-hydroxybut-2-enoic acid;3,3-diphenyloxiran-2-one
CID 173455629
(4-methoxyphenyl)methyl 2-[3-(N-acetylanilino)-2-formylsulfanyl-4-oxoazetidin-1-yl]-4-bromo-3-hydroxybut-2-enoate
CID 173455665
tert-butyl 2-[(2R,3R)-2-formylsulfanyl-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
CID 57099854
N-[(1S,4R,5S,6R)-5,6-dihydroxy-4-[(2-phenylacetyl)amino]cyclohex-2-en-1-yl]-2-phenylacetamide
CID 102505387
tert-butyl 2-[(2R,3R)-2-(2-hydroxypropylsulfanyl)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
CID 88795978
(6S)-4-bromo-3-(bromomethyl)-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22821354
trimethylsilyl 2-[2-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)sulfanyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate
CID 54423290
2-phenyl-N-[(1S,2S)-2-[(2-phenylacetyl)amino]cyclohexyl]acetamide
CID 1011315

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[2-formylsulfanyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-hydroxybut-2-enoic acid?
The IUPAC name of 4-bromo-2-[2-formylsulfanyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-hydroxybut-2-enoic acid (CID 131710652) is 4-bromo-2-[2-formylsulfanyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-hydroxybut-2-enoic acid.
What is the SMILES notation for 4-bromo-2-[2-formylsulfanyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-hydroxybut-2-enoic acid?
The canonical SMILES for 4-bromo-2-[2-formylsulfanyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-hydroxybut-2-enoic acid is O=CSC1C(NC(=O)Cc2ccccc2)C(=O)N1C(C(=O)O)=C(O)CBr.
What is the InChIKey of 4-bromo-2-[2-formylsulfanyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-hydroxybut-2-enoic acid?
The InChIKey is SBWNNVWYJSNNAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O6S/c17-7-10(21)13(16(24)25)19-14(23)12(15(19)26-8-20)18-11(22)6-9-4-2-1-3-5-9/h1-5,8,12,15,21H,6-7H2,(H,18,22)(H,24,25).
What are the key properties of 4-bromo-2-[2-formylsulfanyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-hydroxybut-2-enoic acid?
4-bromo-2-[2-formylsulfanyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-hydroxybut-2-enoic acid has a molecular weight of 443.28 g/mol, XLogP of 1.05, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[2-formylsulfanyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-hydroxybut-2-enoic acid is sourced from PubChem (CID 131710652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).