(2R,3S)-3-bromo-1-(3-methyl-1-oxo-1-phenylmethoxybut-2-en-2-yl)-4-oxoazetidine-2-sulfonic acid

C15H16BrNO6S — CID 22847863

IUPAC(2R,3S)-3-bromo-1-(3-methyl-1-oxo-1-phenylmethoxybut-2-en-2-yl)-4-oxoazetidine-2-sulfonic acid
SMILESCC(C)=C(C(=O)OCc1ccccc1)N1C(=O)[C@H](Br)[C@H]1S(=O)(=O)O
InChIInChI=1S/C15H16BrNO6S/c1-9(2)12(15(19)23-8-10-6-4-3-5-7-10)17-13(18)11(16)14(17)24(20,21)22/h3-7,11,14H,8H2,1-2H3,(H,20,21,22)/t11-,14+/m0/s1
InChIKeyVACIKKBGGUGWKB-SMDDNHRTSA-N
MW418.27 g/mol
LogP1.84
Rot. Bonds5

About (2R,3S)-3-bromo-1-(3-methyl-1-oxo-1-phenylmethoxybut-2-en-2-yl)-4-oxoazetidine-2-sulfonic acid

(2R,3S)-3-bromo-1-(3-methyl-1-oxo-1-phenylmethoxybut-2-en-2-yl)-4-oxoazetidine-2-sulfonic acid (PubChem CID 22847863) has the molecular formula C15H16BrNO6S and a molecular weight of 418.27 g/mol. Its IUPAC name is (2R,3S)-3-bromo-1-(3-methyl-1-oxo-1-phenylmethoxybut-2-en-2-yl)-4-oxoazetidine-2-sulfonic acid.

Molecular Properties

Compound Name(2R,3S)-3-bromo-1-(3-methyl-1-oxo-1-phenylmethoxybut-2-en-2-yl)-4-oxoazetidine-2-sulfonic acid
PubChem CID22847863
Molecular FormulaC15H16BrNO6S
Molecular Weight418.27 g/mol
Exact Mass416.99
IUPAC Name(2R,3S)-3-bromo-1-(3-methyl-1-oxo-1-phenylmethoxybut-2-en-2-yl)-4-oxoazetidine-2-sulfonic acid
SMILESCC(C)=C(C(=O)OCc1ccccc1)N1C(=O)[C@H](Br)[C@H]1S(=O)(=O)O
InChIInChI=1S/C15H16BrNO6S/c1-9(2)12(15(19)23-8-10-6-4-3-5-7-10)17-13(18)11(16)14(17)24(20,21)22/h3-7,11,14H,8H2,1-2H3,(H,20,21,22)/t11-,14+/m0/s1
InChIKeyVACIKKBGGUGWKB-SMDDNHRTSA-N
XLogP1.84
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.27
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

benzyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-methylsulfonyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoate
CID 56610739
(4-methoxyphenyl)methyl 2-[(2R,3S)-2-acetylsulfanyl-3-bromo-4-oxoazetidin-1-yl]-3-methylbut-2-enoate
CID 10072027
benzyl 2-(3-amino-2-oxo-4-prop-2-ynylsulfanylazetidin-1-yl)-3-methylbut-2-enoate
CID 163764358
(4-methoxyphenyl)methyl 2-[(2R,3S)-3-bromo-2-(3-methoxy-3-oxoprop-1-enyl)sulfanyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoate
CID 67697180
(2R,3R)-3-amino-1-(1-methoxy-3-methyl-1-oxobut-2-en-2-yl)-4-oxoazetidine-2-sulfonic acid
CID 11242903
benzyl 2-[(4S)-3-bromo-2-hydroxy-4-prop-2-enylazetidin-1-yl]-3-methylbut-2-enoate
CID 70532002
benzyl 2-[(3R,4R)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-prop-2-ynoxyazetidin-1-yl]-3-methylbut-2-enoate
CID 88677162
benzyl 2-methylprop-2-enoate;hydrofluoride
CID 161313656
benzyl 2-[2-acetyloxy-3-methoxy-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate
CID 54128149
dibenzyl 2,5-dioxo-3,6-bis(3-oxobutyl)piperazine-1,4-dicarboxylate
CID 59837887
benzyl 2-[1-acetyl-3-diazo-7-oxo-2-(2-phenylacetyl)-4-oxa-2,6-diazabicyclo[3.2.0]heptan-6-yl]-3-methylbut-2-enoate
CID 88760272
benzyl 2-methyl(113C)prop-2-enoate;benzyl 2-oxo(113C)propanoate
CID 161249019

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-bromo-1-(3-methyl-1-oxo-1-phenylmethoxybut-2-en-2-yl)-4-oxoazetidine-2-sulfonic acid?
The IUPAC name of (2R,3S)-3-bromo-1-(3-methyl-1-oxo-1-phenylmethoxybut-2-en-2-yl)-4-oxoazetidine-2-sulfonic acid (CID 22847863) is (2R,3S)-3-bromo-1-(3-methyl-1-oxo-1-phenylmethoxybut-2-en-2-yl)-4-oxoazetidine-2-sulfonic acid.
What is the SMILES notation for (2R,3S)-3-bromo-1-(3-methyl-1-oxo-1-phenylmethoxybut-2-en-2-yl)-4-oxoazetidine-2-sulfonic acid?
The canonical SMILES for (2R,3S)-3-bromo-1-(3-methyl-1-oxo-1-phenylmethoxybut-2-en-2-yl)-4-oxoazetidine-2-sulfonic acid is CC(C)=C(C(=O)OCc1ccccc1)N1C(=O)[C@H](Br)[C@H]1S(=O)(=O)O.
What is the InChIKey of (2R,3S)-3-bromo-1-(3-methyl-1-oxo-1-phenylmethoxybut-2-en-2-yl)-4-oxoazetidine-2-sulfonic acid?
The InChIKey is VACIKKBGGUGWKB-SMDDNHRTSA-N. The full InChI is InChI=1S/C15H16BrNO6S/c1-9(2)12(15(19)23-8-10-6-4-3-5-7-10)17-13(18)11(16)14(17)24(20,21)22/h3-7,11,14H,8H2,1-2H3,(H,20,21,22)/t11-,14+/m0/s1.
What are the key properties of (2R,3S)-3-bromo-1-(3-methyl-1-oxo-1-phenylmethoxybut-2-en-2-yl)-4-oxoazetidine-2-sulfonic acid?
(2R,3S)-3-bromo-1-(3-methyl-1-oxo-1-phenylmethoxybut-2-en-2-yl)-4-oxoazetidine-2-sulfonic acid has a molecular weight of 418.27 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-bromo-1-(3-methyl-1-oxo-1-phenylmethoxybut-2-en-2-yl)-4-oxoazetidine-2-sulfonic acid is sourced from PubChem (CID 22847863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).