(3S,4R)-3-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoacetyl]amino]-2-oxo-4-[(2-oxo-1,3-oxazolidin-3-yl)methyl]azetidine-1-sulfonic acid

C17H21N5O10S2 — CID 118380247

About (3S,4R)-3-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoacetyl]amino]-2-oxo-4-[(2-oxo-1,3-oxazolidin-3-yl)methyl]azetidine-1-sulfonic acid

(3S,4R)-3-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoacetyl]amino]-2-oxo-4-[(2-oxo-1,3-oxazolidin-3-yl)methyl]azetidine-1-sulfonic acid (PubChem CID 118380247) has the molecular formula C17H21N5O10S2 and a molecular weight of 519.51 g/mol. Its IUPAC name is (3S,4R)-3-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoacetyl]amino]-2-oxo-4-[(2-oxo-1,3-oxazolidin-3-yl)methyl]azetidine-1-sulfonic acid.

Molecular Properties

• Compound Name: (3S,4R)-3-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoacetyl]amino]-2-oxo-4-[(2-oxo-1,3-oxazolidin-3-yl)methyl]azetidine-1-sulfonic acid
• PubChem CID: 118380247
• Molecular Formula: C17H21N5O10S2
• Molecular Weight: 519.51 g/mol
• Exact Mass: 519.07
• IUPAC Name: (3S,4R)-3-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoacetyl]amino]-2-oxo-4-[(2-oxo-1,3-oxazolidin-3-yl)methyl]azetidine-1-sulfonic acid
• SMILES: CC(C)(C)OC(=O)Nc1nc(C(=O)C(=O)N[C@@H]2C(=O)N(S(=O)(=O)O)[C@@H]2CN2CCOC2=O)cs1
• InChI: InChI=1S/C17H21N5O10S2/c1-17(2,3)32-15(26)20-14-18-8(7-33-14)11(23)12(24)19-10-9(6-21-4-5-31-16(21)27)22(13(10)25)34(28,29)30/h7,9-10H,4-6H2,1-3H3,(H,19,24)(H,18,20,26)(H,28,29,30)/t9-,10+/m1/s1
• InChIKey: GVCHKCFRIADKID-ZJUUUORDSA-N
• XLogP: -0.38
• TPSA: 201.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.51
LogP ≤ 5	-0.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoacetyl]amino]-2-oxo-4-[(2-oxo-1,3-oxazolidin-3-yl)methyl]azetidine-1-sulfonic acid?

The IUPAC name of (3S,4R)-3-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoacetyl]amino]-2-oxo-4-[(2-oxo-1,3-oxazolidin-3-yl)methyl]azetidine-1-sulfonic acid (CID 118380247) is (3S,4R)-3-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoacetyl]amino]-2-oxo-4-[(2-oxo-1,3-oxazolidin-3-yl)methyl]azetidine-1-sulfonic acid.

What is the SMILES notation for (3S,4R)-3-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoacetyl]amino]-2-oxo-4-[(2-oxo-1,3-oxazolidin-3-yl)methyl]azetidine-1-sulfonic acid?

The canonical SMILES for (3S,4R)-3-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoacetyl]amino]-2-oxo-4-[(2-oxo-1,3-oxazolidin-3-yl)methyl]azetidine-1-sulfonic acid is CC(C)(C)OC(=O)Nc1nc(C(=O)C(=O)N[C@@H]2C(=O)N(S(=O)(=O)O)[C@@H]2CN2CCOC2=O)cs1.

What is the InChIKey of (3S,4R)-3-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoacetyl]amino]-2-oxo-4-[(2-oxo-1,3-oxazolidin-3-yl)methyl]azetidine-1-sulfonic acid?

The InChIKey is GVCHKCFRIADKID-ZJUUUORDSA-N. The full InChI is InChI=1S/C17H21N5O10S2/c1-17(2,3)32-15(26)20-14-18-8(7-33-14)11(23)12(24)19-10-9(6-21-4-5-31-16(21)27)22(13(10)25)34(28,29)30/h7,9-10H,4-6H2,1-3H3,(H,19,24)(H,18,20,26)(H,28,29,30)/t9-,10+/m1/s1.

What are the key properties of (3S,4R)-3-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoacetyl]amino]-2-oxo-4-[(2-oxo-1,3-oxazolidin-3-yl)methyl]azetidine-1-sulfonic acid?

(3S,4R)-3-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoacetyl]amino]-2-oxo-4-[(2-oxo-1,3-oxazolidin-3-yl)methyl]azetidine-1-sulfonic acid has a molecular weight of 519.51 g/mol, XLogP of -0.38, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-3-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoacetyl]amino]-2-oxo-4-[(2-oxo-1,3-oxazolidin-3-yl)methyl]azetidine-1-sulfonic acid is sourced from PubChem (CID 118380247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).