(4-methoxyphenyl)methyl 2-[(2R,3S)-3-bromo-2-(3-methoxy-3-oxoprop-1-enyl)sulfanyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoate

C20H22BrNO6S — CID 67697180

IUPAC(4-methoxyphenyl)methyl 2-[(2R,3S)-3-bromo-2-(3-methoxy-3-oxoprop-1-enyl)sulfanyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoate
SMILESCOC(=O)C=CS[C@@H]1[C@@H](Br)C(=O)N1C(C(=O)OCc1ccc(OC)cc1)=C(C)C
InChIInChI=1S/C20H22BrNO6S/c1-12(2)17(20(25)28-11-13-5-7-14(26-3)8-6-13)22-18(24)16(21)19(22)29-10-9-15(23)27-4/h5-10,16,19H,11H2,1-4H3/t16-,19+/m0/s1
InChIKeyUXNLFSSUQGYUFQ-QFBILLFUSA-N
MW484.37 g/mol
LogP3.38
Rot. Bonds8

About (4-methoxyphenyl)methyl 2-[(2R,3S)-3-bromo-2-(3-methoxy-3-oxoprop-1-enyl)sulfanyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoate

(4-methoxyphenyl)methyl 2-[(2R,3S)-3-bromo-2-(3-methoxy-3-oxoprop-1-enyl)sulfanyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoate (PubChem CID 67697180) has the molecular formula C20H22BrNO6S and a molecular weight of 484.37 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl 2-[(2R,3S)-3-bromo-2-(3-methoxy-3-oxoprop-1-enyl)sulfanyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl 2-[(2R,3S)-3-bromo-2-(3-methoxy-3-oxoprop-1-enyl)sulfanyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoate
PubChem CID67697180
Molecular FormulaC20H22BrNO6S
Molecular Weight484.37 g/mol
Exact Mass483.04
IUPAC Name(4-methoxyphenyl)methyl 2-[(2R,3S)-3-bromo-2-(3-methoxy-3-oxoprop-1-enyl)sulfanyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoate
SMILESCOC(=O)C=CS[C@@H]1[C@@H](Br)C(=O)N1C(C(=O)OCc1ccc(OC)cc1)=C(C)C
InChIInChI=1S/C20H22BrNO6S/c1-12(2)17(20(25)28-11-13-5-7-14(26-3)8-6-13)22-18(24)16(21)19(22)29-10-9-15(23)27-4/h5-10,16,19H,11H2,1-4H3/t16-,19+/m0/s1
InChIKeyUXNLFSSUQGYUFQ-QFBILLFUSA-N
XLogP3.38
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.37
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4-methoxyphenyl)methyl 2-[(2R,3S)-2-acetylsulfanyl-3-bromo-4-oxoazetidin-1-yl]-3-methylbut-2-enoate
CID 10072027
(2R,3S)-3-bromo-1-(3-methyl-1-oxo-1-phenylmethoxybut-2-en-2-yl)-4-oxoazetidine-2-sulfonic acid
CID 22847863
(4-methoxyphenyl)methyl 2-[3-(N-acetylanilino)-2-formylsulfanyl-4-oxoazetidin-1-yl]-4-bromo-3-hydroxybut-2-enoate
CID 173455665
4-[(4-methoxyphenyl)methoxy]-3-methyl-4-oxobut-2-enoate
CID 71347951
4-[(4-methoxyphenyl)methoxy]-3-methyl-4-oxobut-2-enoic acid
CID 71347952
(4-methoxyphenyl)methanol;2-O-[(4-methoxyphenyl)methyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] oxalate
CID 67777483
4-O-[[4-[[(Z)-4-methoxy-4-oxobut-2-enoyl]oxymethyl]phenyl]methyl] 1-O-methyl (Z)-but-2-enedioate
CID 102439489
(4-methoxyphenyl)methyl 3-hydroxy-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-2-enoate
CID 70564798
(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
methyl 3-methyl-2-[(2R,3R)-2-methylsulfanyl-3-[2-[(4-nitrophenyl)methoxycarbonyloxy]propan-2-yl]-4-oxoazetidin-1-yl]but-2-enoate
CID 70448029
(4-methoxyphenyl)methyl (E)-2-methyl-3-[(2R)-5-oxooxolan-2-yl]prop-2-enoate
CID 11055378
(4-methoxyphenyl)methyl 2-bromoacetate
CID 10587465

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl 2-[(2R,3S)-3-bromo-2-(3-methoxy-3-oxoprop-1-enyl)sulfanyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoate?
The IUPAC name of (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) is (4-methoxyphenyl)methyl 2-[(2R,3S)-3-bromo-2-(3-methoxy-3-oxoprop-1-enyl)sulfanyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoate.
What is the SMILES notation for (4-methoxyphenyl)methyl 2-[(2R,3S)-3-bromo-2-(3-methoxy-3-oxoprop-1-enyl)sulfanyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoate?
The canonical SMILES for (4-methoxyphenyl)methyl 2-[(2R,3S)-3-bromo-2-(3-methoxy-3-oxoprop-1-enyl)sulfanyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoate is COC(=O)C=CS[C@@H]1[C@@H](Br)C(=O)N1C(C(=O)OCc1ccc(OC)cc1)=C(C)C.
What is the InChIKey of (4-methoxyphenyl)methyl 2-[(2R,3S)-3-bromo-2-(3-methoxy-3-oxoprop-1-enyl)sulfanyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoate?
The InChIKey is UXNLFSSUQGYUFQ-QFBILLFUSA-N. The full InChI is InChI=1S/C20H22BrNO6S/c1-12(2)17(20(25)28-11-13-5-7-14(26-3)8-6-13)22-18(24)16(21)19(22)29-10-9-15(23)27-4/h5-10,16,19H,11H2,1-4H3/t16-,19+/m0/s1.
What are the key properties of (4-methoxyphenyl)methyl 2-[(2R,3S)-3-bromo-2-(3-methoxy-3-oxoprop-1-enyl)sulfanyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoate?
(4-methoxyphenyl)methyl 2-[(2R,3S)-3-bromo-2-(3-methoxy-3-oxoprop-1-enyl)sulfanyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoate has a molecular weight of 484.37 g/mol, XLogP of 3.38, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl 2-[(2R,3S)-3-bromo-2-(3-methoxy-3-oxoprop-1-enyl)sulfanyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoate is sourced from PubChem (CID 67697180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).