diethyl 5-[[(2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoyl]oxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate

C22H27ClN2O9S — CID 98215372

About diethyl 5-[[(2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoyl]oxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate

diethyl 5-[[(2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoyl]oxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 98215372) has the molecular formula C22H27ClN2O9S and a molecular weight of 530.98 g/mol. Its IUPAC name is diethyl 5-[[(2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoyl]oxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

• Compound Name: diethyl 5-[[(2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoyl]oxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate
• PubChem CID: 98215372
• Molecular Formula: C22H27ClN2O9S
• Molecular Weight: 530.98 g/mol
• Exact Mass: 530.11
• IUPAC Name: diethyl 5-[[(2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoyl]oxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate
• SMILES: CCOC(=O)c1[nH]c(COC(=O)[C@H](NS(=O)(=O)c2ccc(Cl)cc2)[C@@H](C)O)c(C(=O)OCC)c1C
• InChI: InChI=1S/C22H27ClN2O9S/c1-5-32-20(27)17-12(3)18(21(28)33-6-2)24-16(17)11-34-22(29)19(13(4)26)25-35(30,31)15-9-7-14(23)8-10-15/h7-10,13,19,24-26H,5-6,11H2,1-4H3/t13-,19-/m1/s1
• InChIKey: GVWRBODKSJXZGL-BFUOFWGJSA-N
• XLogP: 2.10
• TPSA: 161.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.98
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[[(2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoyl]oxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate?

The IUPAC name of diethyl 5-[[(2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoyl]oxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate (CID 98215372) is diethyl 5-[[(2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoyl]oxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate.

What is the SMILES notation for diethyl 5-[[(2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoyl]oxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate?

The canonical SMILES for diethyl 5-[[(2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoyl]oxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate is CCOC(=O)c1[nH]c(COC(=O)[C@H](NS(=O)(=O)c2ccc(Cl)cc2)[C@@H](C)O)c(C(=O)OCC)c1C.

What is the InChIKey of diethyl 5-[[(2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoyl]oxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate?

The InChIKey is GVWRBODKSJXZGL-BFUOFWGJSA-N. The full InChI is InChI=1S/C22H27ClN2O9S/c1-5-32-20(27)17-12(3)18(21(28)33-6-2)24-16(17)11-34-22(29)19(13(4)26)25-35(30,31)15-9-7-14(23)8-10-15/h7-10,13,19,24-26H,5-6,11H2,1-4H3/t13-,19-/m1/s1.

What are the key properties of diethyl 5-[[(2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoyl]oxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate?

diethyl 5-[[(2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoyl]oxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 530.98 g/mol, XLogP of 2.10, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 5-[[(2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoyl]oxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 98215372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).