(2R,3R)-3-azaniumyl-1-(1-methoxy-3-methyl-1-oxobut-2-en-2-yl)-4-oxoazetidine-2-sulfonate;hydrate

C9H16N2O7S — CID 139054861

IUPAC(2R,3R)-3-azaniumyl-1-(1-methoxy-3-methyl-1-oxobut-2-en-2-yl)-4-oxoazetidine-2-sulfonate;hydrate
SMILESCOC(=O)C(=C(C)C)N1C(=O)[C@@H]([NH3+])[C@H]1S(=O)(=O)[O-].O
InChIInChI=1S/C9H14N2O6S.H2O/c1-4(2)6(9(13)17-3)11-7(12)5(10)8(11)18(14,15)16;/h5,8H,10H2,1-3H3,(H,14,15,16);1H2/t5-,8-;/m1./s1
InChIKeyMSMRVKRKSFYXCH-KPSHTFFOSA-N
MW296.30 g/mol
LogP-3.05
Rot. Bonds3

About (2R,3R)-3-azaniumyl-1-(1-methoxy-3-methyl-1-oxobut-2-en-2-yl)-4-oxoazetidine-2-sulfonate;hydrate

(2R,3R)-3-azaniumyl-1-(1-methoxy-3-methyl-1-oxobut-2-en-2-yl)-4-oxoazetidine-2-sulfonate;hydrate (PubChem CID 139054861) has the molecular formula C9H16N2O7S and a molecular weight of 296.30 g/mol. Its IUPAC name is (2R,3R)-3-azaniumyl-1-(1-methoxy-3-methyl-1-oxobut-2-en-2-yl)-4-oxoazetidine-2-sulfonate;hydrate.

Molecular Properties

Compound Name(2R,3R)-3-azaniumyl-1-(1-methoxy-3-methyl-1-oxobut-2-en-2-yl)-4-oxoazetidine-2-sulfonate;hydrate
PubChem CID139054861
Molecular FormulaC9H16N2O7S
Molecular Weight296.30 g/mol
Exact Mass296.07
IUPAC Name(2R,3R)-3-azaniumyl-1-(1-methoxy-3-methyl-1-oxobut-2-en-2-yl)-4-oxoazetidine-2-sulfonate;hydrate
SMILESCOC(=O)C(=C(C)C)N1C(=O)[C@@H]([NH3+])[C@H]1S(=O)(=O)[O-].O
InChIInChI=1S/C9H14N2O6S.H2O/c1-4(2)6(9(13)17-3)11-7(12)5(10)8(11)18(14,15)16;/h5,8H,10H2,1-3H3,(H,14,15,16);1H2/t5-,8-;/m1./s1
InChIKeyMSMRVKRKSFYXCH-KPSHTFFOSA-N
XLogP-3.05
TPSA162.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 5-3.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(2R,3R)-3-amino-1-(1-methoxy-3-methyl-1-oxobut-2-en-2-yl)-4-oxoazetidine-2-sulfonic acid
CID 11242903
methyl 2-[(2R,3S)-2-acetylsulfanyl-3-methoxy-4-oxoazetidin-1-yl]-3-methylbut-2-enoate
CID 56634238
methyl 2-[3-acetamido-2-(2,5-dioxopyrrolidin-1-yl)sulfanyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoate
CID 21161734
methyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-methylsulfanyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoate
CID 44598755
methyl 2-[(3S,4R)-3-amino-2-oxo-4-(2-phenoxyacetyl)oxyazetidin-1-yl]-3-methylbut-2-enoate
CID 88808588
dipotassium;methyl 2-methylprop-2-enoate;sulfonatooxy sulfate
CID 174899056
(2R,3S)-3-bromo-1-(3-methyl-1-oxo-1-phenylmethoxybut-2-en-2-yl)-4-oxoazetidine-2-sulfonic acid
CID 22847863
benzhydryl 2-[(2R,3S)-3-amino-2-chloro-4-oxoazetidin-1-yl]-3-methylbut-2-enoate
CID 22796574
disodium;methyl acetate;sulfate
CID 158946588
benzhydryl 2-(3-amino-2-methylsulfanyl-4-oxoazetidin-1-yl)-3-methylbut-2-enoate
CID 20544889
benzhydryl 2-[(2R,3R)-3-amino-2-methylsulfanyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoate
CID 22807044
methyl 3-methyl-2-[(3S,4R)-2-oxo-3-(2-phenylmethoxycarbonyloxypropan-2-yl)-4-prop-2-enylazetidin-1-yl]but-2-enoate
CID 56635374

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-azaniumyl-1-(1-methoxy-3-methyl-1-oxobut-2-en-2-yl)-4-oxoazetidine-2-sulfonate;hydrate?
The IUPAC name of (2R,3R)-3-azaniumyl-1-(1-methoxy-3-methyl-1-oxobut-2-en-2-yl)-4-oxoazetidine-2-sulfonate;hydrate (CID 139054861) is (2R,3R)-3-azaniumyl-1-(1-methoxy-3-methyl-1-oxobut-2-en-2-yl)-4-oxoazetidine-2-sulfonate;hydrate.
What is the SMILES notation for (2R,3R)-3-azaniumyl-1-(1-methoxy-3-methyl-1-oxobut-2-en-2-yl)-4-oxoazetidine-2-sulfonate;hydrate?
The canonical SMILES for (2R,3R)-3-azaniumyl-1-(1-methoxy-3-methyl-1-oxobut-2-en-2-yl)-4-oxoazetidine-2-sulfonate;hydrate is COC(=O)C(=C(C)C)N1C(=O)[C@@H]([NH3+])[C@H]1S(=O)(=O)[O-].O.
What is the InChIKey of (2R,3R)-3-azaniumyl-1-(1-methoxy-3-methyl-1-oxobut-2-en-2-yl)-4-oxoazetidine-2-sulfonate;hydrate?
The InChIKey is MSMRVKRKSFYXCH-KPSHTFFOSA-N. The full InChI is InChI=1S/C9H14N2O6S.H2O/c1-4(2)6(9(13)17-3)11-7(12)5(10)8(11)18(14,15)16;/h5,8H,10H2,1-3H3,(H,14,15,16);1H2/t5-,8-;/m1./s1.
What are the key properties of (2R,3R)-3-azaniumyl-1-(1-methoxy-3-methyl-1-oxobut-2-en-2-yl)-4-oxoazetidine-2-sulfonate;hydrate?
(2R,3R)-3-azaniumyl-1-(1-methoxy-3-methyl-1-oxobut-2-en-2-yl)-4-oxoazetidine-2-sulfonate;hydrate has a molecular weight of 296.30 g/mol, XLogP of -3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-azaniumyl-1-(1-methoxy-3-methyl-1-oxobut-2-en-2-yl)-4-oxoazetidine-2-sulfonate;hydrate is sourced from PubChem (CID 139054861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).