4-[[1-[[1-(4-carboxyphenoxy)-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]benzoic acid

C20H20N2O7S2 — CID 90299808

About 4-[[1-[[1-(4-carboxyphenoxy)-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]benzoic acid

4-[[1-[[1-(4-carboxyphenoxy)-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]benzoic acid (PubChem CID 90299808) has the molecular formula C20H20N2O7S2 and a molecular weight of 464.52 g/mol. Its IUPAC name is 4-[[1-[[1-(4-carboxyphenoxy)-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[1-[[1-(4-carboxyphenoxy)-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]benzoic acid
• PubChem CID: 90299808
• Molecular Formula: C20H20N2O7S2
• Molecular Weight: 464.52 g/mol
• Exact Mass: 464.07
• IUPAC Name: 4-[[1-[[1-(4-carboxyphenoxy)-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]benzoic acid
• SMILES: O=C(O)c1ccc(NC(CS)C(=O)NC(CS)C(=O)Oc2ccc(C(=O)O)cc2)cc1
• InChI: InChI=1S/C20H20N2O7S2/c23-17(15(9-30)21-13-5-1-11(2-6-13)18(24)25)22-16(10-31)20(28)29-14-7-3-12(4-8-14)19(26)27/h1-8,15-16,21,30-31H,9-10H2,(H,22,23)(H,24,25)(H,26,27)
• InChIKey: IGKLIBPVWRSYAC-UHFFFAOYSA-N
• XLogP: 1.81
• TPSA: 142.03 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.52
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[[1-(4-carboxyphenoxy)-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]benzoic acid?

The IUPAC name of 4-[[1-[[1-(4-carboxyphenoxy)-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]benzoic acid (CID 90299808) is 4-[[1-[[1-(4-carboxyphenoxy)-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]benzoic acid.

What is the SMILES notation for 4-[[1-[[1-(4-carboxyphenoxy)-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]benzoic acid?

The canonical SMILES for 4-[[1-[[1-(4-carboxyphenoxy)-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]benzoic acid is O=C(O)c1ccc(NC(CS)C(=O)NC(CS)C(=O)Oc2ccc(C(=O)O)cc2)cc1.

What is the InChIKey of 4-[[1-[[1-(4-carboxyphenoxy)-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]benzoic acid?

The InChIKey is IGKLIBPVWRSYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O7S2/c23-17(15(9-30)21-13-5-1-11(2-6-13)18(24)25)22-16(10-31)20(28)29-14-7-3-12(4-8-14)19(26)27/h1-8,15-16,21,30-31H,9-10H2,(H,22,23)(H,24,25)(H,26,27).

What are the key properties of 4-[[1-[[1-(4-carboxyphenoxy)-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]benzoic acid?

4-[[1-[[1-(4-carboxyphenoxy)-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]benzoic acid has a molecular weight of 464.52 g/mol, XLogP of 1.81, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[[1-(4-carboxyphenoxy)-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]benzoic acid is sourced from PubChem (CID 90299808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).