2-[2-(2,5-dihydroxypyrrol-1-yl)sulfanyl-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoic acid

C20H21N3O7S — CID 54063759

IUPAC2-[2-(2,5-dihydroxypyrrol-1-yl)sulfanyl-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoic acid
SMILESC=C(C)C(C(=O)O)N1C(=O)C(NC(=O)COc2ccccc2)C1Sn1c(O)ccc1O
InChIInChI=1S/C20H21N3O7S/c1-11(2)17(20(28)29)22-18(27)16(19(22)31-23-14(25)8-9-15(23)26)21-13(24)10-30-12-6-4-3-5-7-12/h3-9,16-17,19,25-26H,1,10H2,2H3,(H,21,24)(H,28,29)
InChIKeyMBNNRHJVIULFQX-UHFFFAOYSA-N
MW447.47 g/mol
LogP1.16
Rot. Bonds9

About 2-[2-(2,5-dihydroxypyrrol-1-yl)sulfanyl-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoic acid

2-[2-(2,5-dihydroxypyrrol-1-yl)sulfanyl-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoic acid (PubChem CID 54063759) has the molecular formula C20H21N3O7S and a molecular weight of 447.47 g/mol. Its IUPAC name is 2-[2-(2,5-dihydroxypyrrol-1-yl)sulfanyl-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoic acid.

Molecular Properties

Compound Name2-[2-(2,5-dihydroxypyrrol-1-yl)sulfanyl-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoic acid
PubChem CID54063759
Molecular FormulaC20H21N3O7S
Molecular Weight447.47 g/mol
Exact Mass447.11
IUPAC Name2-[2-(2,5-dihydroxypyrrol-1-yl)sulfanyl-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoic acid
SMILESC=C(C)C(C(=O)O)N1C(=O)C(NC(=O)COc2ccccc2)C1Sn1c(O)ccc1O
InChIInChI=1S/C20H21N3O7S/c1-11(2)17(20(28)29)22-18(27)16(19(22)31-23-14(25)8-9-15(23)26)21-13(24)10-30-12-6-4-3-5-7-12/h3-9,16-17,19,25-26H,1,10H2,2H3,(H,21,24)(H,28,29)
InChIKeyMBNNRHJVIULFQX-UHFFFAOYSA-N
XLogP1.16
TPSA141.33 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 51.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-methyl-2-[2-oxo-3-[(2-phenoxyacetyl)amino]-4-(quinolin-2-yldisulfanyl)azetidin-1-yl]but-3-enoate
CID 23049534
methyl 2-[(2R,3R)-2-acetylsulfanyl-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-2-chloroacetate
CID 88750825
(4-nitrophenyl)methyl 2-[2-(1,3-benzothiazol-2-ylsulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoate
CID 151725407
3-chlorosulfanyl-3-methyl-2-[2-oxo-3-[(2-phenoxyacetyl)amino]-4-propanoyloxyazetidin-1-yl]butanoic acid
CID 88755184
(2S,5R)-3,3-dimethyl-4,4,7-trioxo-6-[(2-phenoxyacetyl)amino]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70516034
2-[2-fluoro-4-oxo-3-[(2-phenylsulfanylacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoic acid
CID 57102160
methyl (E)-3-hydroxy-2-[(2R,3R)-2-methylsulfanyl-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]but-2-enoate
CID 54679882
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
benzyl 3-(acetyloxymethyl)-2-[2-(1,3-benzothiazol-2-yldisulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]but-3-enoate
CID 21398298
2-iodoethyl 2-[2-[benzamido(benzoyl)sulfinamoyl]-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoate
CID 70604280
tert-butyl 2-[(2R,3R)-2-(2-methylpropanoylsulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-2-oxoacetate
CID 88750829
tert-butyl 2-hydroxy-2-[2-oxo-3-[(2-phenoxyacetyl)amino]-4-sulfanylazetidin-1-yl]acetate
CID 54462129

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,5-dihydroxypyrrol-1-yl)sulfanyl-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoic acid?
The IUPAC name of 2-[2-(2,5-dihydroxypyrrol-1-yl)sulfanyl-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoic acid (CID 54063759) is 2-[2-(2,5-dihydroxypyrrol-1-yl)sulfanyl-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoic acid.
What is the SMILES notation for 2-[2-(2,5-dihydroxypyrrol-1-yl)sulfanyl-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoic acid?
The canonical SMILES for 2-[2-(2,5-dihydroxypyrrol-1-yl)sulfanyl-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoic acid is C=C(C)C(C(=O)O)N1C(=O)C(NC(=O)COc2ccccc2)C1Sn1c(O)ccc1O.
What is the InChIKey of 2-[2-(2,5-dihydroxypyrrol-1-yl)sulfanyl-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoic acid?
The InChIKey is MBNNRHJVIULFQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O7S/c1-11(2)17(20(28)29)22-18(27)16(19(22)31-23-14(25)8-9-15(23)26)21-13(24)10-30-12-6-4-3-5-7-12/h3-9,16-17,19,25-26H,1,10H2,2H3,(H,21,24)(H,28,29).
What are the key properties of 2-[2-(2,5-dihydroxypyrrol-1-yl)sulfanyl-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoic acid?
2-[2-(2,5-dihydroxypyrrol-1-yl)sulfanyl-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoic acid has a molecular weight of 447.47 g/mol, XLogP of 1.16, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,5-dihydroxypyrrol-1-yl)sulfanyl-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoic acid is sourced from PubChem (CID 54063759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).