methyl 2-[(2R,3S)-2-acetylsulfanyl-3-methoxy-4-oxoazetidin-1-yl]-3-methylbut-2-enoate

C12H17NO5S — CID 56634238

IUPACmethyl 2-[(2R,3S)-2-acetylsulfanyl-3-methoxy-4-oxoazetidin-1-yl]-3-methylbut-2-enoate
SMILESCOC(=O)C(=C(C)C)N1C(=O)[C@H](OC)[C@H]1SC(C)=O
InChIInChI=1S/C12H17NO5S/c1-6(2)8(12(16)18-5)13-10(15)9(17-4)11(13)19-7(3)14/h9,11H,1-5H3/t9-,11+/m0/s1
InChIKeyUFVNGSSHYJJUQP-GXSJLCMTSA-N
MW287.34 g/mol
LogP0.92
Rot. Bonds4

About methyl 2-[(2R,3S)-2-acetylsulfanyl-3-methoxy-4-oxoazetidin-1-yl]-3-methylbut-2-enoate

methyl 2-[(2R,3S)-2-acetylsulfanyl-3-methoxy-4-oxoazetidin-1-yl]-3-methylbut-2-enoate (PubChem CID 56634238) has the molecular formula C12H17NO5S and a molecular weight of 287.34 g/mol. Its IUPAC name is methyl 2-[(2R,3S)-2-acetylsulfanyl-3-methoxy-4-oxoazetidin-1-yl]-3-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(2R,3S)-2-acetylsulfanyl-3-methoxy-4-oxoazetidin-1-yl]-3-methylbut-2-enoate
PubChem CID56634238
Molecular FormulaC12H17NO5S
Molecular Weight287.34 g/mol
Exact Mass287.08
IUPAC Namemethyl 2-[(2R,3S)-2-acetylsulfanyl-3-methoxy-4-oxoazetidin-1-yl]-3-methylbut-2-enoate
SMILESCOC(=O)C(=C(C)C)N1C(=O)[C@H](OC)[C@H]1SC(C)=O
InChIInChI=1S/C12H17NO5S/c1-6(2)8(12(16)18-5)13-10(15)9(17-4)11(13)19-7(3)14/h9,11H,1-5H3/t9-,11+/m0/s1
InChIKeyUFVNGSSHYJJUQP-GXSJLCMTSA-N
XLogP0.92
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[(2R,3S)-2-acetylsulfanyl-3-methoxy-4-oxoazetidin-1-yl]-3-methylbut-2-enoate with MolForge

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Related Compounds

3-Acetoxymethyl-7-methoxy-5,5,8-trioxo-5lambda*6*-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid tert-butyl ester
CID 9799757
3-Acetoxymethyl-7-methoxy-5,5,8-trioxo-5lambda*6*-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid methyl ester
CID 10854087
3-Acetoxymethyl-7alpha-methoxy-3-cephem-4-carboxylic acid
CID 14052378
7-Methoxy-3-methoxymethyl-5,5,8-trioxo-5lambda*6*-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid tert-butyl ester
CID 14760370
3-Acetoxymethyl-7-methoxy-5,5,8-trioxo-5lambda*6*-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid ethyl ester
CID 14760206
3-Acetoxymethyl-7-methoxy-5,5,8-trioxo-5lambda*6*-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid 2-methoxycarbonyl-ethyl ester
CID 14760208
3-Acetoxymethyl-7-methoxy-5,5,8-trioxo-5lambda*6*-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid ethoxycarbonylmethyl ester
CID 14760212
3-Acetoxymethyl-7-methoxy-5,5,8-trioxo-5lambda*6*-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid isopropyl ester
CID 14760231
3-Acetoxymethyl-7-formyloxy-5,5,8-trioxo-5lambda*6*-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid tert-butyl ester
CID 15726857
(6R,7S)-3-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 168272960
3-Acetoxymethyl-7-methoxy-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid tert-butyl ester
CID 14052374
(S)-7-Methoxy-3-methyl-5,5,8-trioxo-5lambda*6*-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid tert-butyl ester
CID 14760376

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,3S)-2-acetylsulfanyl-3-methoxy-4-oxoazetidin-1-yl]-3-methylbut-2-enoate?
The IUPAC name of methyl 2-[(2R,3S)-2-acetylsulfanyl-3-methoxy-4-oxoazetidin-1-yl]-3-methylbut-2-enoate (CID 56634238) is methyl 2-[(2R,3S)-2-acetylsulfanyl-3-methoxy-4-oxoazetidin-1-yl]-3-methylbut-2-enoate.
What is the SMILES notation for methyl 2-[(2R,3S)-2-acetylsulfanyl-3-methoxy-4-oxoazetidin-1-yl]-3-methylbut-2-enoate?
The canonical SMILES for methyl 2-[(2R,3S)-2-acetylsulfanyl-3-methoxy-4-oxoazetidin-1-yl]-3-methylbut-2-enoate is COC(=O)C(=C(C)C)N1C(=O)[C@H](OC)[C@H]1SC(C)=O.
What is the InChIKey of methyl 2-[(2R,3S)-2-acetylsulfanyl-3-methoxy-4-oxoazetidin-1-yl]-3-methylbut-2-enoate?
The InChIKey is UFVNGSSHYJJUQP-GXSJLCMTSA-N. The full InChI is InChI=1S/C12H17NO5S/c1-6(2)8(12(16)18-5)13-10(15)9(17-4)11(13)19-7(3)14/h9,11H,1-5H3/t9-,11+/m0/s1.
What are the key properties of methyl 2-[(2R,3S)-2-acetylsulfanyl-3-methoxy-4-oxoazetidin-1-yl]-3-methylbut-2-enoate?
methyl 2-[(2R,3S)-2-acetylsulfanyl-3-methoxy-4-oxoazetidin-1-yl]-3-methylbut-2-enoate has a molecular weight of 287.34 g/mol, XLogP of 0.92, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,3S)-2-acetylsulfanyl-3-methoxy-4-oxoazetidin-1-yl]-3-methylbut-2-enoate is sourced from PubChem (CID 56634238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).