3-chlorosulfanyl-3-methyl-2-[2-oxo-3-[(2-phenoxyacetyl)amino]-4-propanoyloxyazetidin-1-yl]butanoic acid

C19H23ClN2O7S — CID 88755184

IUPAC3-chlorosulfanyl-3-methyl-2-[2-oxo-3-[(2-phenoxyacetyl)amino]-4-propanoyloxyazetidin-1-yl]butanoic acid
SMILESCCC(=O)OC1C(NC(=O)COc2ccccc2)C(=O)N1C(C(=O)O)C(C)(C)SCl
InChIInChI=1S/C19H23ClN2O7S/c1-4-13(24)29-17-14(21-12(23)10-28-11-8-6-5-7-9-11)16(25)22(17)15(18(26)27)19(2,3)30-20/h5-9,14-15,17H,4,10H2,1-3H3,(H,21,23)(H,26,27)
InChIKeyDLAGNKVSUSJYEX-UHFFFAOYSA-N
MW458.92 g/mol
LogP1.79
Rot. Bonds10

About 3-chlorosulfanyl-3-methyl-2-[2-oxo-3-[(2-phenoxyacetyl)amino]-4-propanoyloxyazetidin-1-yl]butanoic acid

3-chlorosulfanyl-3-methyl-2-[2-oxo-3-[(2-phenoxyacetyl)amino]-4-propanoyloxyazetidin-1-yl]butanoic acid (PubChem CID 88755184) has the molecular formula C19H23ClN2O7S and a molecular weight of 458.92 g/mol. Its IUPAC name is 3-chlorosulfanyl-3-methyl-2-[2-oxo-3-[(2-phenoxyacetyl)amino]-4-propanoyloxyazetidin-1-yl]butanoic acid.

Molecular Properties

Compound Name3-chlorosulfanyl-3-methyl-2-[2-oxo-3-[(2-phenoxyacetyl)amino]-4-propanoyloxyazetidin-1-yl]butanoic acid
PubChem CID88755184
Molecular FormulaC19H23ClN2O7S
Molecular Weight458.92 g/mol
Exact Mass458.09
IUPAC Name3-chlorosulfanyl-3-methyl-2-[2-oxo-3-[(2-phenoxyacetyl)amino]-4-propanoyloxyazetidin-1-yl]butanoic acid
SMILESCCC(=O)OC1C(NC(=O)COc2ccccc2)C(=O)N1C(C(=O)O)C(C)(C)SCl
InChIInChI=1S/C19H23ClN2O7S/c1-4-13(24)29-17-14(21-12(23)10-28-11-8-6-5-7-9-11)16(25)22(17)15(18(26)27)19(2,3)30-20/h5-9,14-15,17H,4,10H2,1-3H3,(H,21,23)(H,26,27)
InChIKeyDLAGNKVSUSJYEX-UHFFFAOYSA-N
XLogP1.79
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.92
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-chlorosulfanyl-3-methyl-2-[2-oxo-3-[(2-phenoxyacetyl)amino]-4-propanoyloxyazetidin-1-yl]butanoic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 2-hydroxy-2-[2-oxo-3-[(2-phenoxyacetyl)amino]-4-sulfanylazetidin-1-yl]acetate
CID 54462129
methyl 2-[(2R,3R)-2-acetylsulfanyl-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-2-chloroacetate
CID 88750825
2-[2-(2,5-dihydroxypyrrol-1-yl)sulfanyl-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoic acid
CID 54063759
2-[2-(1,3-benzothiazol-2-yldisulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3,3-dimethoxybutanoic acid
CID 88716645
tert-butyl 2-[(2R,3R)-2-(2-methylpropanoylsulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-2-oxoacetate
CID 88750829
N-(1,3-dimethyl-2,6-dioxo-1,3-diazinan-4-yl)-2-phenoxyacetamide
CID 78199659
N-[(2S,3S)-2-(1-methoxyethyl)-4-oxoazetidin-3-yl]-2-phenoxyacetamide
CID 67744007
(Z)-2-[2-chloro-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-4-methoxy-3-methylbut-2-enoic acid
CID 70591765
(4S,6S)-4-methoxy-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57051575
N-[1-(3,4-dimethoxyphenyl)-2-oxo-4-phenylazetidin-3-yl]-2-phenoxyacetamide
CID 57283520
tert-butyl (6R,7R)-4-ethoxy-3-methyl-5,5,8-trioxo-7-[(2-phenoxyacetyl)amino]-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 10367875
N'-(2-phenoxyacetyl)propanehydrazide
CID 4508940

Frequently Asked Questions

What is the IUPAC name of 3-chlorosulfanyl-3-methyl-2-[2-oxo-3-[(2-phenoxyacetyl)amino]-4-propanoyloxyazetidin-1-yl]butanoic acid?
The IUPAC name of 3-chlorosulfanyl-3-methyl-2-[2-oxo-3-[(2-phenoxyacetyl)amino]-4-propanoyloxyazetidin-1-yl]butanoic acid (CID 88755184) is 3-chlorosulfanyl-3-methyl-2-[2-oxo-3-[(2-phenoxyacetyl)amino]-4-propanoyloxyazetidin-1-yl]butanoic acid.
What is the SMILES notation for 3-chlorosulfanyl-3-methyl-2-[2-oxo-3-[(2-phenoxyacetyl)amino]-4-propanoyloxyazetidin-1-yl]butanoic acid?
The canonical SMILES for 3-chlorosulfanyl-3-methyl-2-[2-oxo-3-[(2-phenoxyacetyl)amino]-4-propanoyloxyazetidin-1-yl]butanoic acid is CCC(=O)OC1C(NC(=O)COc2ccccc2)C(=O)N1C(C(=O)O)C(C)(C)SCl.
What is the InChIKey of 3-chlorosulfanyl-3-methyl-2-[2-oxo-3-[(2-phenoxyacetyl)amino]-4-propanoyloxyazetidin-1-yl]butanoic acid?
The InChIKey is DLAGNKVSUSJYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN2O7S/c1-4-13(24)29-17-14(21-12(23)10-28-11-8-6-5-7-9-11)16(25)22(17)15(18(26)27)19(2,3)30-20/h5-9,14-15,17H,4,10H2,1-3H3,(H,21,23)(H,26,27).
What are the key properties of 3-chlorosulfanyl-3-methyl-2-[2-oxo-3-[(2-phenoxyacetyl)amino]-4-propanoyloxyazetidin-1-yl]butanoic acid?
3-chlorosulfanyl-3-methyl-2-[2-oxo-3-[(2-phenoxyacetyl)amino]-4-propanoyloxyazetidin-1-yl]butanoic acid has a molecular weight of 458.92 g/mol, XLogP of 1.79, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chlorosulfanyl-3-methyl-2-[2-oxo-3-[(2-phenoxyacetyl)amino]-4-propanoyloxyazetidin-1-yl]butanoic acid is sourced from PubChem (CID 88755184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).