(2R,3S)-3-[[(2E)-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-[[(5R)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-oxoazetidine-1-sulfonic acid

C31H47N7O14S2 — CID 131733766

About (2R,3S)-3-[[(2E)-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-[[(5R)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-oxoazetidine-1-sulfonic acid

(2R,3S)-3-[[(2E)-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-[[(5R)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-oxoazetidine-1-sulfonic acid (PubChem CID 131733766) has the molecular formula C31H47N7O14S2 and a molecular weight of 805.89 g/mol. Its IUPAC name is (2R,3S)-3-[[(2E)-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-[[(5R)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-oxoazetidine-1-sulfonic acid.

Molecular Properties

• Compound Name: (2R,3S)-3-[[(2E)-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-[[(5R)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-oxoazetidine-1-sulfonic acid
• PubChem CID: 131733766
• Molecular Formula: C31H47N7O14S2
• Molecular Weight: 805.89 g/mol
• Exact Mass: 805.26
• IUPAC Name: (2R,3S)-3-[[(2E)-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-[[(5R)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-oxoazetidine-1-sulfonic acid
• SMILES: CC(C)(C)OC(=O)NC[C@@H]1CN(C[C@@H]2[C@H](NC(=O)/C(=N/OC(C)(C)C(=O)OC(C)(C)C)c3csc(NC(=O)OC(C)(C)C)n3)C(=O)N2S(=O)(=O)O)C(=O)O1
• InChI: InChI=1S/C31H47N7O14S2/c1-28(2,3)49-23(41)31(10,11)52-36-19(17-15-53-24(33-17)35-26(43)51-30(7,8)9)21(39)34-20-18(38(22(20)40)54(45,46)47)14-37-13-16(48-27(37)44)12-32-25(42)50-29(4,5)6/h15-16,18,20H,12-14H2,1-11H3,(H,32,42)(H,34,39)(H,33,35,43)(H,45,46,47)/b36-19+/t16-,18-,20+/m1/s1
• InChIKey: KUOGKXAMGDOJNL-ODFIXABMSA-N
• XLogP: 2.17
• TPSA: 270.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.89
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 (2R,3S)-3-[[(2E)-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-[[(5R)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-oxoazetidine-1-sulfonic acid?

The IUPAC name of (2R,3S)-3-[[(2E)-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-[[(5R)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-oxoazetidine-1-sulfonic acid (CID 131733766) is (2R,3S)-3-[[(2E)-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-[[(5R)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-oxoazetidine-1-sulfonic acid.

What is the SMILES notation for (2R,3S)-3-[[(2E)-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-[[(5R)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-oxoazetidine-1-sulfonic acid?

The canonical SMILES for (2R,3S)-3-[[(2E)-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-[[(5R)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-oxoazetidine-1-sulfonic acid is CC(C)(C)OC(=O)NC[C@@H]1CN(C[C@@H]2[C@H](NC(=O)/C(=N/OC(C)(C)C(=O)OC(C)(C)C)c3csc(NC(=O)OC(C)(C)C)n3)C(=O)N2S(=O)(=O)O)C(=O)O1.

What is the InChIKey of (2R,3S)-3-[[(2E)-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-[[(5R)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-oxoazetidine-1-sulfonic acid?

The InChIKey is KUOGKXAMGDOJNL-ODFIXABMSA-N. The full InChI is InChI=1S/C31H47N7O14S2/c1-28(2,3)49-23(41)31(10,11)52-36-19(17-15-53-24(33-17)35-26(43)51-30(7,8)9)21(39)34-20-18(38(22(20)40)54(45,46)47)14-37-13-16(48-27(37)44)12-32-25(42)50-29(4,5)6/h15-16,18,20H,12-14H2,1-11H3,(H,32,42)(H,34,39)(H,33,35,43)(H,45,46,47)/b36-19+/t16-,18-,20+/m1/s1.

What are the key properties of (2R,3S)-3-[[(2E)-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-[[(5R)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-oxoazetidine-1-sulfonic acid?

(2R,3S)-3-[[(2E)-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-[[(5R)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-oxoazetidine-1-sulfonic acid has a molecular weight of 805.89 g/mol, XLogP of 2.17, 12 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-3-[[(2E)-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-[[(5R)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-oxoazetidine-1-sulfonic acid is sourced from PubChem (CID 131733766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).