dimethyl 5-amino-3-[[(2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoyl]oxymethyl]thiophene-2,4-dicarboxylate

C20H23ClN2O8S2 — CID 2483575

About dimethyl 5-amino-3-[[(2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoyl]oxymethyl]thiophene-2,4-dicarboxylate

dimethyl 5-amino-3-[[(2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoyl]oxymethyl]thiophene-2,4-dicarboxylate (PubChem CID 2483575) has the molecular formula C20H23ClN2O8S2 and a molecular weight of 519.00 g/mol. Its IUPAC name is dimethyl 5-amino-3-[[(2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoyl]oxymethyl]thiophene-2,4-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 5-amino-3-[[(2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoyl]oxymethyl]thiophene-2,4-dicarboxylate
• PubChem CID: 2483575
• Molecular Formula: C20H23ClN2O8S2
• Molecular Weight: 519.00 g/mol
• Exact Mass: 518.06
• IUPAC Name: dimethyl 5-amino-3-[[(2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoyl]oxymethyl]thiophene-2,4-dicarboxylate
• SMILES: COC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)[C@@H](NS(=O)(=O)c1cccc(Cl)c1)C(C)C
• InChI: InChI=1S/C20H23ClN2O8S2/c1-10(2)15(23-33(27,28)12-7-5-6-11(21)8-12)19(25)31-9-13-14(18(24)29-3)17(22)32-16(13)20(26)30-4/h5-8,10,15,23H,9,22H2,1-4H3/t15-/m0/s1
• InChIKey: GDOWHCPQXOYTPC-HNNXBMFYSA-N
• XLogP: 2.60
• TPSA: 151.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.00
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-amino-3-[[(2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoyl]oxymethyl]thiophene-2,4-dicarboxylate?

The IUPAC name of dimethyl 5-amino-3-[[(2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoyl]oxymethyl]thiophene-2,4-dicarboxylate (CID 2483575) is dimethyl 5-amino-3-[[(2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoyl]oxymethyl]thiophene-2,4-dicarboxylate.

What is the SMILES notation for dimethyl 5-amino-3-[[(2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoyl]oxymethyl]thiophene-2,4-dicarboxylate?

The canonical SMILES for dimethyl 5-amino-3-[[(2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoyl]oxymethyl]thiophene-2,4-dicarboxylate is COC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)[C@@H](NS(=O)(=O)c1cccc(Cl)c1)C(C)C.

What is the InChIKey of dimethyl 5-amino-3-[[(2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoyl]oxymethyl]thiophene-2,4-dicarboxylate?

The InChIKey is GDOWHCPQXOYTPC-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H23ClN2O8S2/c1-10(2)15(23-33(27,28)12-7-5-6-11(21)8-12)19(25)31-9-13-14(18(24)29-3)17(22)32-16(13)20(26)30-4/h5-8,10,15,23H,9,22H2,1-4H3/t15-/m0/s1.

What are the key properties of dimethyl 5-amino-3-[[(2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoyl]oxymethyl]thiophene-2,4-dicarboxylate?

dimethyl 5-amino-3-[[(2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoyl]oxymethyl]thiophene-2,4-dicarboxylate has a molecular weight of 519.00 g/mol, XLogP of 2.60, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 5-amino-3-[[(2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoyl]oxymethyl]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 2483575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).