(2S,3S)-2-(azidomethyl)-3-[(3Z)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-4-oxoazetidine-1-sulfonic acid;tert-butyl 2-[(Z)-[3-[(2S,3S)-2-(azidomethyl)-4-oxoazetidin-3-yl]-1-(2-methyl-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxy-2-methylpropanoate

C38H52N12O13S3 — CID 172983042

IUPAC(2S,3S)-2-(azidomethyl)-3-[(3Z)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-4-oxoazetidine-1-sulfonic acid;tert-butyl 2-[(Z)-[3-[(2S,3S)-2-(azidomethyl)-4-oxoazetidin-3-yl]-1-(2-methyl-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxy-2-methylpropanoate
SMILESCc1nc(/C(=N/OC(C)(C)C(=O)OC(C)(C)C)C(=O)C[C@@H]2C(=O)N(S(=O)(=O)O)[C@@H]2CN=[N+]=[N-])cs1.Cc1nc(/C(=N/OC(C)(C)C(=O)OC(C)(C)C)C(=O)C[C@@H]2C(=O)N[C@@H]2CN=[N+]=[N-])cs1
InChIInChI=1S/C19H26N6O8S2.C19H26N6O5S/c1-10-22-12(9-34-10)15(23-33-19(5,6)17(28)32-18(2,3)4)14(26)7-11-13(8-21-24-20)25(16(11)27)35(29,30)31;1-10-22-13(9-31-10)15(24-30-19(5,6)17(28)29-18(2,3)4)14(26)7-11-12(8-21-25-20)23-16(11)27/h9,11,13H,7-8H2,1-6H3,(H,29,30,31);9,11-12H,7-8H2,1-6H3,(H,23,27)/b23-15-;24-15-/t11-,13+;11-,12+/m00/s1
InChIKeyWZNUHIPLPQUVBX-JBAQTEMFSA-N
MW981.11 g/mol
LogP4.87
Rot. Bonds19

About (2S,3S)-2-(azidomethyl)-3-[(3Z)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-4-oxoazetidine-1-sulfonic acid;tert-butyl 2-[(Z)-[3-[(2S,3S)-2-(azidomethyl)-4-oxoazetidin-3-yl]-1-(2-methyl-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxy-2-methylpropanoate

(2S,3S)-2-(azidomethyl)-3-[(3Z)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-4-oxoazetidine-1-sulfonic acid;tert-butyl 2-[(Z)-[3-[(2S,3S)-2-(azidomethyl)-4-oxoazetidin-3-yl]-1-(2-methyl-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxy-2-methylpropanoate (PubChem CID 172983042) has the molecular formula C38H52N12O13S3 and a molecular weight of 981.11 g/mol. Its IUPAC name is (2S,3S)-2-(azidomethyl)-3-[(3Z)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-4-oxoazetidine-1-sulfonic acid;tert-butyl 2-[(Z)-[3-[(2S,3S)-2-(azidomethyl)-4-oxoazetidin-3-yl]-1-(2-methyl-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxy-2-methylpropanoate.

Molecular Properties

Compound Name(2S,3S)-2-(azidomethyl)-3-[(3Z)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-4-oxoazetidine-1-sulfonic acid;tert-butyl 2-[(Z)-[3-[(2S,3S)-2-(azidomethyl)-4-oxoazetidin-3-yl]-1-(2-methyl-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxy-2-methylpropanoate
PubChem CID172983042
Molecular FormulaC38H52N12O13S3
Molecular Weight981.11 g/mol
Exact Mass980.29
IUPAC Name(2S,3S)-2-(azidomethyl)-3-[(3Z)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-4-oxoazetidine-1-sulfonic acid;tert-butyl 2-[(Z)-[3-[(2S,3S)-2-(azidomethyl)-4-oxoazetidin-3-yl]-1-(2-methyl-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxy-2-methylpropanoate
SMILESCc1nc(/C(=N/OC(C)(C)C(=O)OC(C)(C)C)C(=O)C[C@@H]2C(=O)N(S(=O)(=O)O)[C@@H]2CN=[N+]=[N-])cs1.Cc1nc(/C(=N/OC(C)(C)C(=O)OC(C)(C)C)C(=O)C[C@@H]2C(=O)N[C@@H]2CN=[N+]=[N-])cs1
InChIInChI=1S/C19H26N6O8S2.C19H26N6O5S/c1-10-22-12(9-34-10)15(23-33-19(5,6)17(28)32-18(2,3)4)14(26)7-11-13(8-21-24-20)25(16(11)27)35(29,30)31;1-10-22-13(9-31-10)15(24-30-19(5,6)17(28)29-18(2,3)4)14(26)7-11-12(8-21-25-20)23-16(11)27/h9,11,13H,7-8H2,1-6H3,(H,29,30,31);9,11-12H,7-8H2,1-6H3,(H,23,27)/b23-15-;24-15-/t11-,13+;11-,12+/m00/s1
InChIKeyWZNUHIPLPQUVBX-JBAQTEMFSA-N
XLogP4.87
TPSA357.00 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds19
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500981.11
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (2S,3S)-2-(azidomethyl)-3-[(3Z)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-4-oxoazetidine-1-sulfonic acid;tert-butyl 2-[(Z)-[3-[(2S,3S)-2-(azidomethyl)-4-oxoazetidin-3-yl]-1-(2-methyl-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxy-2-methylpropanoate with MolForge

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Related Compounds

tert-butyl 2-[(Z)-[3-[(2S,3S)-2-(iodomethyl)-4-oxoazetidin-3-yl]-1-(2-methyl-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxy-2-methylpropanoate
CID 172960023
tert-butyl 2-[(Z)-[3-[(2S,3S)-2-(hydroxymethyl)-4-oxoazetidin-3-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoate
CID 172952528
tert-butyl 2-methyl-2-[(Z)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-3-[(2S,3S)-2-[[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]methyl]-4-oxoazetidin-3-yl]-2-oxopropylidene]amino]oxypropanoate
CID 172945055
(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-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2S,3S)-2-[(4-methyltriazol-1-yl)methyl]-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoic acid
CID 172974983
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
1-[[(2S,3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-4-oxo-1-sulfoazetidin-2-yl]methyl]triazole-4-carboxylic acid
CID 172957400
(2R,3S)-3-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-2-[[(3S)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxopyrrolidin-3-yl]methyl]-4-oxoazetidine-1-sulfonic acid
CID 141462861
(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
2-[(Z)-[3-[(2R,3S)-2-[[5-(aminomethyl)-1,2-oxazol-3-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]-1-(2-amino-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxy-2-methylpropanoic acid
CID 172927536
2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2S,3S)-2-[[4-(methylaminomethyl)triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoic acid
CID 172981280
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

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(azidomethyl)-3-[(3Z)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-4-oxoazetidine-1-sulfonic acid;tert-butyl 2-[(Z)-[3-[(2S,3S)-2-(azidomethyl)-4-oxoazetidin-3-yl]-1-(2-methyl-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxy-2-methylpropanoate?
The IUPAC name of (2S,3S)-2-(azidomethyl)-3-[(3Z)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-4-oxoazetidine-1-sulfonic acid;tert-butyl 2-[(Z)-[3-[(2S,3S)-2-(azidomethyl)-4-oxoazetidin-3-yl]-1-(2-methyl-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxy-2-methylpropanoate (CID 172983042) is (2S,3S)-2-(azidomethyl)-3-[(3Z)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-4-oxoazetidine-1-sulfonic acid;tert-butyl 2-[(Z)-[3-[(2S,3S)-2-(azidomethyl)-4-oxoazetidin-3-yl]-1-(2-methyl-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxy-2-methylpropanoate.
What is the SMILES notation for (2S,3S)-2-(azidomethyl)-3-[(3Z)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-4-oxoazetidine-1-sulfonic acid;tert-butyl 2-[(Z)-[3-[(2S,3S)-2-(azidomethyl)-4-oxoazetidin-3-yl]-1-(2-methyl-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxy-2-methylpropanoate?
The canonical SMILES for (2S,3S)-2-(azidomethyl)-3-[(3Z)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-4-oxoazetidine-1-sulfonic acid;tert-butyl 2-[(Z)-[3-[(2S,3S)-2-(azidomethyl)-4-oxoazetidin-3-yl]-1-(2-methyl-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxy-2-methylpropanoate is Cc1nc(/C(=N/OC(C)(C)C(=O)OC(C)(C)C)C(=O)C[C@@H]2C(=O)N(S(=O)(=O)O)[C@@H]2CN=[N+]=[N-])cs1.Cc1nc(/C(=N/OC(C)(C)C(=O)OC(C)(C)C)C(=O)C[C@@H]2C(=O)N[C@@H]2CN=[N+]=[N-])cs1.
What is the InChIKey of (2S,3S)-2-(azidomethyl)-3-[(3Z)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-4-oxoazetidine-1-sulfonic acid;tert-butyl 2-[(Z)-[3-[(2S,3S)-2-(azidomethyl)-4-oxoazetidin-3-yl]-1-(2-methyl-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxy-2-methylpropanoate?
The InChIKey is WZNUHIPLPQUVBX-JBAQTEMFSA-N. The full InChI is InChI=1S/C19H26N6O8S2.C19H26N6O5S/c1-10-22-12(9-34-10)15(23-33-19(5,6)17(28)32-18(2,3)4)14(26)7-11-13(8-21-24-20)25(16(11)27)35(29,30)31;1-10-22-13(9-31-10)15(24-30-19(5,6)17(28)29-18(2,3)4)14(26)7-11-12(8-21-25-20)23-16(11)27/h9,11,13H,7-8H2,1-6H3,(H,29,30,31);9,11-12H,7-8H2,1-6H3,(H,23,27)/b23-15-;24-15-/t11-,13+;11-,12+/m00/s1.
What are the key properties of (2S,3S)-2-(azidomethyl)-3-[(3Z)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-4-oxoazetidine-1-sulfonic acid;tert-butyl 2-[(Z)-[3-[(2S,3S)-2-(azidomethyl)-4-oxoazetidin-3-yl]-1-(2-methyl-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxy-2-methylpropanoate?
(2S,3S)-2-(azidomethyl)-3-[(3Z)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-4-oxoazetidine-1-sulfonic acid;tert-butyl 2-[(Z)-[3-[(2S,3S)-2-(azidomethyl)-4-oxoazetidin-3-yl]-1-(2-methyl-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxy-2-methylpropanoate has a molecular weight of 981.11 g/mol, XLogP of 4.87, 19 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(azidomethyl)-3-[(3Z)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-4-oxoazetidine-1-sulfonic acid;tert-butyl 2-[(Z)-[3-[(2S,3S)-2-(azidomethyl)-4-oxoazetidin-3-yl]-1-(2-methyl-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxy-2-methylpropanoate is sourced from PubChem (CID 172983042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).