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

C17H25N5O5S — CID 139025061

IUPACtert-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
SMILESC[C@H]1NC(=O)[C@H]1NC(=O)/C(=N/OC(C)(C)C(=O)OC(C)(C)C)c1csc(N)n1
InChIInChI=1S/C17H25N5O5S/c1-8-10(12(23)19-8)21-13(24)11(9-7-28-15(18)20-9)22-27-17(5,6)14(25)26-16(2,3)4/h7-8,10H,1-6H3,(H2,18,20)(H,19,23)(H,21,24)/b22-11+/t8-,10+/m1/s1
InChIKeyHVHMZQNNQSYOLY-HXGDKLQWSA-N
MW411.48 g/mol
LogP0.57
Rot. Bonds6

About 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

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 (PubChem CID 139025061) has the molecular formula C17H25N5O5S and a molecular weight of 411.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID139025061
Molecular FormulaC17H25N5O5S
Molecular Weight411.48 g/mol
Exact Mass411.16
IUPAC Nametert-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
SMILESC[C@H]1NC(=O)[C@H]1NC(=O)/C(=N/OC(C)(C)C(=O)OC(C)(C)C)c1csc(N)n1
InChIInChI=1S/C17H25N5O5S/c1-8-10(12(23)19-8)21-13(24)11(9-7-28-15(18)20-9)22-27-17(5,6)14(25)26-16(2,3)4/h7-8,10H,1-6H3,(H2,18,20)(H,19,23)(H,21,24)/b22-11+/t8-,10+/m1/s1
InChIKeyHVHMZQNNQSYOLY-HXGDKLQWSA-N
XLogP0.57
TPSA145.00 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 50.57
H-Bond Donors ≤ 53
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 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 with MolForge

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Related Compounds

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
(2S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid
CID 91084153
(2S,3S)-3-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-ethyl-4-oxoazetidine-1-sulfonic acid
CID 86741371
2-(2-acetyloxyethyl)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid
CID 88600908
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
tert-butyl 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-(2,2-diethoxyethylamino)-2-oxoethylidene]amino]oxy-2-methylpropanoate
CID 172934825
tert-butyl 2-[(Z)-[2-[[(2R,3S)-2-[[[(2S)-2-aminopropanoyl]amino]methyl]-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate
CID 89255936
(2S,3S)-3-amino-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]butanoic acid
CID 172973209
tert-butyl 2-methyl-2-[(Z)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[[(2R,3S)-2-[(5-methyltetrazol-1-yl)methyl]-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoate
CID 118379883
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
(3R,5R,6R)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-3-[(E)-4-chlorobut-2-enyl]sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
CID 155011428
(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-8-oxo-3-(3-oxobutanoyloxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 15144305

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1NC(=O)[C@H]1NC(=O)/C(=N/OC(C)(C)C(=O)OC(C)(C)C)c1csc(N)n1.
What is the InChIKey of 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?
The InChIKey is HVHMZQNNQSYOLY-HXGDKLQWSA-N. The full InChI is InChI=1S/C17H25N5O5S/c1-8-10(12(23)19-8)21-13(24)11(9-7-28-15(18)20-9)22-27-17(5,6)14(25)26-16(2,3)4/h7-8,10H,1-6H3,(H2,18,20)(H,19,23)(H,21,24)/b22-11+/t8-,10+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 411.48 g/mol, XLogP of 0.57, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139025061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).