(2S,3S)-2-acetyloxy-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid

C13H17N5O8S2 — CID 56636197

About (2S,3S)-2-acetyloxy-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid

(2S,3S)-2-acetyloxy-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid (PubChem CID 56636197) has the molecular formula C13H17N5O8S2 and a molecular weight of 435.44 g/mol. Its IUPAC name is (2S,3S)-2-acetyloxy-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid.

Molecular Properties

• Compound Name: (2S,3S)-2-acetyloxy-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid
• PubChem CID: 56636197
• Molecular Formula: C13H17N5O8S2
• Molecular Weight: 435.44 g/mol
• Exact Mass: 435.05
• IUPAC Name: (2S,3S)-2-acetyloxy-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid
• SMILES: CC(=O)O[C@H]1[C@H](NC(=O)C(=NOC(C)C)c2csc(N)n2)C(=O)N1S(=O)(=O)O
• InChI: InChI=1S/C13H17N5O8S2/c1-5(2)26-17-8(7-4-27-13(14)15-7)10(20)16-9-11(21)18(28(22,23)24)12(9)25-6(3)19/h4-5,9,12H,1-3H3,(H2,14,15)(H,16,20)(H,22,23,24)/t9-,12+/m1/s1
• InChIKey: SQQMITSWUSRJLQ-SKDRFNHKSA-N
• XLogP: -1.13
• TPSA: 190.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.44
LogP ≤ 5	-1.13
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)-2-acetyloxy-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid?

The IUPAC name of (2S,3S)-2-acetyloxy-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid (CID 56636197) is (2S,3S)-2-acetyloxy-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid.

What is the SMILES notation for (2S,3S)-2-acetyloxy-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid?

The canonical SMILES for (2S,3S)-2-acetyloxy-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid is CC(=O)O[C@H]1[C@H](NC(=O)C(=NOC(C)C)c2csc(N)n2)C(=O)N1S(=O)(=O)O.

What is the InChIKey of (2S,3S)-2-acetyloxy-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid?

The InChIKey is SQQMITSWUSRJLQ-SKDRFNHKSA-N. The full InChI is InChI=1S/C13H17N5O8S2/c1-5(2)26-17-8(7-4-27-13(14)15-7)10(20)16-9-11(21)18(28(22,23)24)12(9)25-6(3)19/h4-5,9,12H,1-3H3,(H2,14,15)(H,16,20)(H,22,23,24)/t9-,12+/m1/s1.

What are the key properties of (2S,3S)-2-acetyloxy-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid?

(2S,3S)-2-acetyloxy-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid has a molecular weight of 435.44 g/mol, XLogP of -1.13, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2-acetyloxy-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid is sourced from PubChem (CID 56636197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).