tert-butyl 1-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-methyl-4-oxo-1-(2H-tetrazol-5-yl)azetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclobutane-1-carboxylate

C19H25N9O5S — CID 139643280

About tert-butyl 1-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-methyl-4-oxo-1-(2H-tetrazol-5-yl)azetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclobutane-1-carboxylate

tert-butyl 1-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-methyl-4-oxo-1-(2H-tetrazol-5-yl)azetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclobutane-1-carboxylate (PubChem CID 139643280) has the molecular formula C19H25N9O5S and a molecular weight of 491.53 g/mol. Its IUPAC name is tert-butyl 1-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-methyl-4-oxo-1-(2H-tetrazol-5-yl)azetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclobutane-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 1-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-methyl-4-oxo-1-(2H-tetrazol-5-yl)azetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclobutane-1-carboxylate
• PubChem CID: 139643280
• Molecular Formula: C19H25N9O5S
• Molecular Weight: 491.53 g/mol
• Exact Mass: 491.17
• IUPAC Name: tert-butyl 1-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-methyl-4-oxo-1-(2H-tetrazol-5-yl)azetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclobutane-1-carboxylate
• SMILES: C[C@@H]1[C@H](NC(=O)/C(=N\OC2(C(=O)OC(C)(C)C)CCC2)c2csc(N)n2)C(=O)N1c1nn[nH]n1
• InChI: InChI=1S/C19H25N9O5S/c1-9-11(14(30)28(9)17-23-26-27-24-17)22-13(29)12(10-8-34-16(20)21-10)25-33-19(6-5-7-19)15(31)32-18(2,3)4/h8-9,11H,5-7H2,1-4H3,(H2,20,21)(H,22,29)(H,23,24,26,27)/b25-12-/t9-,11+/m1/s1
• InChIKey: HTSIUIIAQUAEKD-NTGZHLISSA-N
• XLogP: 0.14
• TPSA: 190.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.53
LogP ≤ 5	0.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-methyl-4-oxo-1-(2H-tetrazol-5-yl)azetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclobutane-1-carboxylate?

The IUPAC name of tert-butyl 1-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-methyl-4-oxo-1-(2H-tetrazol-5-yl)azetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclobutane-1-carboxylate (CID 139643280) is tert-butyl 1-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-methyl-4-oxo-1-(2H-tetrazol-5-yl)azetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclobutane-1-carboxylate.

What is the SMILES notation for tert-butyl 1-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-methyl-4-oxo-1-(2H-tetrazol-5-yl)azetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclobutane-1-carboxylate?

The canonical SMILES for tert-butyl 1-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-methyl-4-oxo-1-(2H-tetrazol-5-yl)azetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclobutane-1-carboxylate is C[C@@H]1[C@H](NC(=O)/C(=N\OC2(C(=O)OC(C)(C)C)CCC2)c2csc(N)n2)C(=O)N1c1nn[nH]n1.

What is the InChIKey of tert-butyl 1-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-methyl-4-oxo-1-(2H-tetrazol-5-yl)azetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclobutane-1-carboxylate?

The InChIKey is HTSIUIIAQUAEKD-NTGZHLISSA-N. The full InChI is InChI=1S/C19H25N9O5S/c1-9-11(14(30)28(9)17-23-26-27-24-17)22-13(29)12(10-8-34-16(20)21-10)25-33-19(6-5-7-19)15(31)32-18(2,3)4/h8-9,11H,5-7H2,1-4H3,(H2,20,21)(H,22,29)(H,23,24,26,27)/b25-12-/t9-,11+/m1/s1.

What are the key properties of tert-butyl 1-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-methyl-4-oxo-1-(2H-tetrazol-5-yl)azetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclobutane-1-carboxylate?

tert-butyl 1-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-methyl-4-oxo-1-(2H-tetrazol-5-yl)azetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclobutane-1-carboxylate has a molecular weight of 491.53 g/mol, XLogP of 0.14, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 1-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-methyl-4-oxo-1-(2H-tetrazol-5-yl)azetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclobutane-1-carboxylate is sourced from PubChem (CID 139643280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).