(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

C18H27N5O8S2 — CID 86741371

About (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

(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 (PubChem CID 86741371) has the molecular formula C18H27N5O8S2 and a molecular weight of 505.58 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 86741371
• Molecular Formula: C18H27N5O8S2
• Molecular Weight: 505.58 g/mol
• Exact Mass: 505.13
• IUPAC Name: (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
• SMILES: CC[C@H]1[C@H](NC(=O)/C(=N/OC(C)(C)C(=O)OC(C)(C)C)c2csc(N)n2)C(=O)N1S(=O)(=O)O
• InChI: InChI=1S/C18H27N5O8S2/c1-7-10-12(14(25)23(10)33(27,28)29)21-13(24)11(9-8-32-16(19)20-9)22-31-18(5,6)15(26)30-17(2,3)4/h8,10,12H,7H2,1-6H3,(H2,19,20)(H,21,24)(H,27,28,29)/b22-11+/t10-,12-/m0/s1
• InChIKey: WREKYWXYGPAOLB-DNTQOWDLSA-N
• XLogP: 0.47
• TPSA: 190.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.58
LogP ≤ 5	0.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CC[C@H]1[C@H](NC(=O)/C(=N/OC(C)(C)C(=O)OC(C)(C)C)c2csc(N)n2)C(=O)N1S(=O)(=O)O.

What is the InChIKey of (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?

The InChIKey is WREKYWXYGPAOLB-DNTQOWDLSA-N. The full InChI is InChI=1S/C18H27N5O8S2/c1-7-10-12(14(25)23(10)33(27,28)29)21-13(24)11(9-8-32-16(19)20-9)22-31-18(5,6)15(26)30-17(2,3)4/h8,10,12H,7H2,1-6H3,(H2,19,20)(H,21,24)(H,27,28,29)/b22-11+/t10-,12-/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 505.58 g/mol, XLogP of 0.47, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 86741371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).