[(2S,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-methyl-4-oxoazetidin-1-yl]oxymethylphosphonic acid

C11H16N5O7PS — CID 57237713

IUPAC[(2S,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-methyl-4-oxoazetidin-1-yl]oxymethylphosphonic acid
SMILESCON=C(C(=O)N[C@@H]1C(=O)N(OCP(=O)(O)O)[C@H]1C)c1csc(N)n1
InChIInChI=1S/C11H16N5O7PS/c1-5-7(10(18)16(5)23-4-24(19,20)21)14-9(17)8(15-22-2)6-3-25-11(12)13-6/h3,5,7H,4H2,1-2H3,(H2,12,13)(H,14,17)(H2,19,20,21)/t5-,7-/m0/s1
InChIKeyQBVGKLLPMKIRMC-FSPLSTOPSA-N
MW393.32 g/mol
LogP-1.14
Rot. Bonds7

About [(2S,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-methyl-4-oxoazetidin-1-yl]oxymethylphosphonic acid

[(2S,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-methyl-4-oxoazetidin-1-yl]oxymethylphosphonic acid (PubChem CID 57237713) has the molecular formula C11H16N5O7PS and a molecular weight of 393.32 g/mol. Its IUPAC name is [(2S,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-methyl-4-oxoazetidin-1-yl]oxymethylphosphonic acid.

Molecular Properties

Compound Name[(2S,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-methyl-4-oxoazetidin-1-yl]oxymethylphosphonic acid
PubChem CID57237713
Molecular FormulaC11H16N5O7PS
Molecular Weight393.32 g/mol
Exact Mass393.05
IUPAC Name[(2S,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-methyl-4-oxoazetidin-1-yl]oxymethylphosphonic acid
SMILESCON=C(C(=O)N[C@@H]1C(=O)N(OCP(=O)(O)O)[C@H]1C)c1csc(N)n1
InChIInChI=1S/C11H16N5O7PS/c1-5-7(10(18)16(5)23-4-24(19,20)21)14-9(17)8(15-22-2)6-3-25-11(12)13-6/h3,5,7H,4H2,1-2H3,(H2,12,13)(H,14,17)(H2,19,20,21)/t5-,7-/m0/s1
InChIKeyQBVGKLLPMKIRMC-FSPLSTOPSA-N
XLogP-1.14
TPSA176.67 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.32
LogP ≤ 5-1.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-[3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-methyl-4-oxoazetidin-1-yl]oxyacetic acid
CID 3047808
2-[(2R,3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-methyl-4-oxoazetidin-1-yl]oxyacetic acid
CID 88514651
tert-butyl 2-[2-[(2S,3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-methyl-4-oxoazetidin-1-yl]oxyacetyl]oxyacetate
CID 5492073
tert-butyl 2-[2-[3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-methyl-4-oxoazetidin-1-yl]oxyacetyl]oxyacetate
CID 78393507
disodium;2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-1-(carboxylatomethoxy)-2-methyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxyacetate
CID 88649775
prop-2-ynyl 2-[(2S,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-methyl-4-oxoazetidin-1-yl]peroxyacetate
CID 56993386
2-[3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-methyl-4-oxoazetidin-1-yl]-2-dimethoxyphosphorylacetic acid
CID 57051383
(2R,3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(hydroxymethyl)-4-oxoazetidine-1-sulfonic acid
CID 88628878
2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3R)-1-[hydroxy(methoxy)phosphoryl]-2-methyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
CID 11744416
3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-ethyl-4-oxoazetidine-1-sulfonic acid
CID 88647240
(2R,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(nitrosomethyl)-4-oxoazetidine-1-sulfonic acid
CID 57194232
3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(fluoromethyl)-4-oxoazetidine-1-sulfonic acid
CID 19992087

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-methyl-4-oxoazetidin-1-yl]oxymethylphosphonic acid?
The IUPAC name of [(2S,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-methyl-4-oxoazetidin-1-yl]oxymethylphosphonic acid (CID 57237713) is [(2S,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-methyl-4-oxoazetidin-1-yl]oxymethylphosphonic acid.
What is the SMILES notation for [(2S,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-methyl-4-oxoazetidin-1-yl]oxymethylphosphonic acid?
The canonical SMILES for [(2S,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-methyl-4-oxoazetidin-1-yl]oxymethylphosphonic acid is CON=C(C(=O)N[C@@H]1C(=O)N(OCP(=O)(O)O)[C@H]1C)c1csc(N)n1.
What is the InChIKey of [(2S,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-methyl-4-oxoazetidin-1-yl]oxymethylphosphonic acid?
The InChIKey is QBVGKLLPMKIRMC-FSPLSTOPSA-N. The full InChI is InChI=1S/C11H16N5O7PS/c1-5-7(10(18)16(5)23-4-24(19,20)21)14-9(17)8(15-22-2)6-3-25-11(12)13-6/h3,5,7H,4H2,1-2H3,(H2,12,13)(H,14,17)(H2,19,20,21)/t5-,7-/m0/s1.
What are the key properties of [(2S,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-methyl-4-oxoazetidin-1-yl]oxymethylphosphonic acid?
[(2S,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-methyl-4-oxoazetidin-1-yl]oxymethylphosphonic acid has a molecular weight of 393.32 g/mol, XLogP of -1.14, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-methyl-4-oxoazetidin-1-yl]oxymethylphosphonic acid is sourced from PubChem (CID 57237713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).