(2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2R,3S)-3-deuterio-2-methyl-4-oxo-1-sulfooxy-2-(trideuteriomethyl)azetidin-3-yl]-2-oxopropylidene]amino]oxy-2-deuterioacetic acid

C13H16N4O9S2 — CID 172958303

IUPAC(2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2R,3S)-3-deuterio-2-methyl-4-oxo-1-sulfooxy-2-(trideuteriomethyl)azetidin-3-yl]-2-oxopropylidene]amino]oxy-2-deuterioacetic acid
SMILES[2H][C@H](O/N=C(\C(=O)C[C@]1([2H])C(=O)N(OS(=O)(=O)O)[C@]1(C)C([2H])([2H])[2H])c1csc(N)n1)C(=O)O
InChIInChI=1S/C13H16N4O9S2/c1-13(2)6(11(21)17(13)26-28(22,23)24)3-8(18)10(16-25-4-9(19)20)7-5-27-12(14)15-7/h5-6H,3-4H2,1-2H3,(H2,14,15)(H,19,20)(H,22,23,24)/b16-10-/t6-/m1/s1/i1D3,4D,6D/t4-,6+,13-/m0
InChIKeyUJQLYSVWMQIJCL-PLXVTGJOSA-N
MW441.45 g/mol
LogP-0.54
Rot. Bonds10

About (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2R,3S)-3-deuterio-2-methyl-4-oxo-1-sulfooxy-2-(trideuteriomethyl)azetidin-3-yl]-2-oxopropylidene]amino]oxy-2-deuterioacetic acid

(2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2R,3S)-3-deuterio-2-methyl-4-oxo-1-sulfooxy-2-(trideuteriomethyl)azetidin-3-yl]-2-oxopropylidene]amino]oxy-2-deuterioacetic acid (PubChem CID 172958303) has the molecular formula C13H16N4O9S2 and a molecular weight of 441.45 g/mol. Its IUPAC name is (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2R,3S)-3-deuterio-2-methyl-4-oxo-1-sulfooxy-2-(trideuteriomethyl)azetidin-3-yl]-2-oxopropylidene]amino]oxy-2-deuterioacetic acid.

Molecular Properties

Compound Name(2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2R,3S)-3-deuterio-2-methyl-4-oxo-1-sulfooxy-2-(trideuteriomethyl)azetidin-3-yl]-2-oxopropylidene]amino]oxy-2-deuterioacetic acid
PubChem CID172958303
Molecular FormulaC13H16N4O9S2
Molecular Weight441.45 g/mol
Exact Mass441.07
IUPAC Name(2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2R,3S)-3-deuterio-2-methyl-4-oxo-1-sulfooxy-2-(trideuteriomethyl)azetidin-3-yl]-2-oxopropylidene]amino]oxy-2-deuterioacetic acid
SMILES[2H][C@H](O/N=C(\C(=O)C[C@]1([2H])C(=O)N(OS(=O)(=O)O)[C@]1(C)C([2H])([2H])[2H])c1csc(N)n1)C(=O)O
InChIInChI=1S/C13H16N4O9S2/c1-13(2)6(11(21)17(13)26-28(22,23)24)3-8(18)10(16-25-4-9(19)20)7-5-27-12(14)15-7/h5-6H,3-4H2,1-2H3,(H2,14,15)(H,19,20)(H,22,23,24)/b16-10-/t6-/m1/s1/i1D3,4D,6D/t4-,6+,13-/m0
InChIKeyUJQLYSVWMQIJCL-PLXVTGJOSA-N
XLogP-0.54
TPSA198.78 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.45
LogP ≤ 5-0.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2R,3S)-3-deuterio-2-methyl-4-oxo-1-sulfooxy-2-(trideuteriomethyl)azetidin-3-yl]-2-oxopropylidene]amino]oxy-2-deuterioacetic acid with MolForge

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Related Compounds

2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxy-2,2-dideuterioacetic acid
CID 172958313
[3-[3-(2-amino-1,3-thiazol-4-yl)-3-methylimino-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate
CID 159487494
2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-1-methylsulfonyloxy-4-oxoazetidin-3-yl]-2-oxopropylidene]amino]oxyacetic acid
CID 172924284
2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-(1-hydroxy-2,2-dimethyl-4-oxoazetidin-3-yl)-2-oxopropylidene]amino]oxyacetic acid
CID 172975705
[3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-[(6-carbamimidoyl-3-pyridinyl)oxy]ethoxyimino]-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate
CID 172920704
[3-[(3Z)-3-[2-[[6-[N'-(2-aminoethyl)carbamimidoyl]-3-pyridinyl]oxy]ethoxyimino]-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate
CID 172932361
[3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-(4-carbamimidoyl-3-hydroxyphenoxy)ethoxyimino]-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate
CID 172937935
[3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-[4-[N'-(1,3-diaminopropan-2-yl)carbamimidoyl]phenoxy]ethoxyimino]-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate;methane;sulfane
CID 172954639
[(3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-[2-[4-(N'-pyrazolidin-4-ylcarbamimidoyl)phenoxy]ethoxyimino]propyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate
CID 172930189
1-[(3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(carboxymethoxyimino)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl]oxy-3,3-difluorocyclobutane-1-carboxylic acid
CID 172951741
[3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-[2-[4-(N'-piperidin-4-ylcarbamimidoyl)phenoxy]ethoxyimino]propyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate
CID 172917813
2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-(4-carbamimidoylphenoxy)propanoic acid
CID 172955638

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2R,3S)-3-deuterio-2-methyl-4-oxo-1-sulfooxy-2-(trideuteriomethyl)azetidin-3-yl]-2-oxopropylidene]amino]oxy-2-deuterioacetic acid?
The IUPAC name of (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2R,3S)-3-deuterio-2-methyl-4-oxo-1-sulfooxy-2-(trideuteriomethyl)azetidin-3-yl]-2-oxopropylidene]amino]oxy-2-deuterioacetic acid (CID 172958303) is (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2R,3S)-3-deuterio-2-methyl-4-oxo-1-sulfooxy-2-(trideuteriomethyl)azetidin-3-yl]-2-oxopropylidene]amino]oxy-2-deuterioacetic acid.
What is the SMILES notation for (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2R,3S)-3-deuterio-2-methyl-4-oxo-1-sulfooxy-2-(trideuteriomethyl)azetidin-3-yl]-2-oxopropylidene]amino]oxy-2-deuterioacetic acid?
The canonical SMILES for (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2R,3S)-3-deuterio-2-methyl-4-oxo-1-sulfooxy-2-(trideuteriomethyl)azetidin-3-yl]-2-oxopropylidene]amino]oxy-2-deuterioacetic acid is [2H][C@H](O/N=C(\C(=O)C[C@]1([2H])C(=O)N(OS(=O)(=O)O)[C@]1(C)C([2H])([2H])[2H])c1csc(N)n1)C(=O)O.
What is the InChIKey of (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2R,3S)-3-deuterio-2-methyl-4-oxo-1-sulfooxy-2-(trideuteriomethyl)azetidin-3-yl]-2-oxopropylidene]amino]oxy-2-deuterioacetic acid?
The InChIKey is UJQLYSVWMQIJCL-PLXVTGJOSA-N. The full InChI is InChI=1S/C13H16N4O9S2/c1-13(2)6(11(21)17(13)26-28(22,23)24)3-8(18)10(16-25-4-9(19)20)7-5-27-12(14)15-7/h5-6H,3-4H2,1-2H3,(H2,14,15)(H,19,20)(H,22,23,24)/b16-10-/t6-/m1/s1/i1D3,4D,6D/t4-,6+,13-/m0.
What are the key properties of (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2R,3S)-3-deuterio-2-methyl-4-oxo-1-sulfooxy-2-(trideuteriomethyl)azetidin-3-yl]-2-oxopropylidene]amino]oxy-2-deuterioacetic acid?
(2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2R,3S)-3-deuterio-2-methyl-4-oxo-1-sulfooxy-2-(trideuteriomethyl)azetidin-3-yl]-2-oxopropylidene]amino]oxy-2-deuterioacetic acid has a molecular weight of 441.45 g/mol, XLogP of -0.54, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2R,3S)-3-deuterio-2-methyl-4-oxo-1-sulfooxy-2-(trideuteriomethyl)azetidin-3-yl]-2-oxopropylidene]amino]oxy-2-deuterioacetic acid is sourced from PubChem (CID 172958303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).