2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-methyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid;2,2,2-trifluoroacetic acid

C15H18F3N5O7S — CID 139025899

IUPAC2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-methyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid;2,2,2-trifluoroacetic acid
SMILESC[C@H]1NC(=O)[C@H]1NC(=O)/C(=N\OC(C)(C)C(=O)O)c1csc(N)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H17N5O5S.C2HF3O2/c1-5-7(9(19)15-5)17-10(20)8(6-4-24-12(14)16-6)18-23-13(2,3)11(21)22;3-2(4,5)1(6)7/h4-5,7H,1-3H3,(H2,14,16)(H,15,19)(H,17,20)(H,21,22);(H,6,7)/b18-8-;/t5-,7+;/m1./s1
InChIKeyAIJPQIJBIFKMOA-YVYWXSIHSA-N
MW469.40 g/mol
LogP-0.05
Rot. Bonds6

About 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-methyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid;2,2,2-trifluoroacetic acid

2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-methyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 139025899) has the molecular formula C15H18F3N5O7S and a molecular weight of 469.40 g/mol. Its IUPAC name is 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-methyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-methyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid;2,2,2-trifluoroacetic acid
PubChem CID139025899
Molecular FormulaC15H18F3N5O7S
Molecular Weight469.40 g/mol
Exact Mass469.09
IUPAC Name2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-methyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid;2,2,2-trifluoroacetic acid
SMILESC[C@H]1NC(=O)[C@H]1NC(=O)/C(=N\OC(C)(C)C(=O)O)c1csc(N)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H17N5O5S.C2HF3O2/c1-5-7(9(19)15-5)17-10(20)8(6-4-24-12(14)16-6)18-23-13(2,3)11(21)22;3-2(4,5)1(6)7/h4-5,7H,1-3H3,(H2,14,16)(H,15,19)(H,17,20)(H,21,22);(H,6,7)/b18-8-;/t5-,7+;/m1./s1
InChIKeyAIJPQIJBIFKMOA-YVYWXSIHSA-N
XLogP-0.05
TPSA193.30 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.40
LogP ≤ 5-0.05
H-Bond Donors ≤ 55
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'}

Analyze 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-methyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

tert-butyl 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-methyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate
CID 139025061
2-[[2-[[2-(2-amino-2-oxoethyl)sulfanyl-4-oxoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
CID 154507331
2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S,4S)-3-methyl-6-oxa-2-azabicyclo[3.1.0]hexan-4-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
CID 172934433
2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid;hydrochloride
CID 175568359
2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-2-(fluoromethyl)-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
CID 171319130
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
2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-2-methoxycarbonyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
CID 86740445
2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3R)-2-methoxycarbonyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
CID 54021152
(6S,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54246298
2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3R)-2-cyclohexyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
CID 54500573
2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[[[2-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methylamino]-2-oxoacetyl]amino]methyl]-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
CID 88534060
(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 172973540

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-methyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-methyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid;2,2,2-trifluoroacetic acid (CID 139025899) is 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-methyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-methyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-methyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid;2,2,2-trifluoroacetic acid is C[C@H]1NC(=O)[C@H]1NC(=O)/C(=N\OC(C)(C)C(=O)O)c1csc(N)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-methyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is AIJPQIJBIFKMOA-YVYWXSIHSA-N. The full InChI is InChI=1S/C13H17N5O5S.C2HF3O2/c1-5-7(9(19)15-5)17-10(20)8(6-4-24-12(14)16-6)18-23-13(2,3)11(21)22;3-2(4,5)1(6)7/h4-5,7H,1-3H3,(H2,14,16)(H,15,19)(H,17,20)(H,21,22);(H,6,7)/b18-8-;/t5-,7+;/m1./s1.
What are the key properties of 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-methyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid;2,2,2-trifluoroacetic acid?
2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-methyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 469.40 g/mol, XLogP of -0.05, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-methyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 139025899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).