2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)-2-[(4-isothiocyanatophenyl)methyl]propanoic acid

C26H26N4O8S2 — CID 142676262

About 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)-2-[(4-isothiocyanatophenyl)methyl]propanoic acid

2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)-2-[(4-isothiocyanatophenyl)methyl]propanoic acid (PubChem CID 142676262) has the molecular formula C26H26N4O8S2 and a molecular weight of 586.65 g/mol. Its IUPAC name is 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)-2-[(4-isothiocyanatophenyl)methyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)-2-[(4-isothiocyanatophenyl)methyl]propanoic acid
• PubChem CID: 142676262
• Molecular Formula: C26H26N4O8S2
• Molecular Weight: 586.65 g/mol
• Exact Mass: 586.12
• IUPAC Name: 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)-2-[(4-isothiocyanatophenyl)methyl]propanoic acid
• SMILES: O=C(O)CN(CCN(CC(=O)O)C(Cc1ccc(N=C=S)cc1)(Cc1ccc(N=C=S)cc1)C(=O)O)CC(=O)O
• InChI: InChI=1S/C26H26N4O8S2/c31-22(32)13-29(14-23(33)34)9-10-30(15-24(35)36)26(25(37)38,11-18-1-5-20(6-2-18)27-16-39)12-19-3-7-21(8-4-19)28-17-40/h1-8H,9-15H2,(H,31,32)(H,33,34)(H,35,36)(H,37,38)
• InChIKey: PQYFRWCKRASLJV-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 180.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.65
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)-2-[(4-isothiocyanatophenyl)methyl]propanoic acid?

The IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)-2-[(4-isothiocyanatophenyl)methyl]propanoic acid (CID 142676262) is 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)-2-[(4-isothiocyanatophenyl)methyl]propanoic acid.

What is the SMILES notation for 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)-2-[(4-isothiocyanatophenyl)methyl]propanoic acid?

The canonical SMILES for 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)-2-[(4-isothiocyanatophenyl)methyl]propanoic acid is O=C(O)CN(CCN(CC(=O)O)C(Cc1ccc(N=C=S)cc1)(Cc1ccc(N=C=S)cc1)C(=O)O)CC(=O)O.

What is the InChIKey of 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)-2-[(4-isothiocyanatophenyl)methyl]propanoic acid?

The InChIKey is PQYFRWCKRASLJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O8S2/c31-22(32)13-29(14-23(33)34)9-10-30(15-24(35)36)26(25(37)38,11-18-1-5-20(6-2-18)27-16-39)12-19-3-7-21(8-4-19)28-17-40/h1-8H,9-15H2,(H,31,32)(H,33,34)(H,35,36)(H,37,38).

What are the key properties of 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)-2-[(4-isothiocyanatophenyl)methyl]propanoic acid?

2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)-2-[(4-isothiocyanatophenyl)methyl]propanoic acid has a molecular weight of 586.65 g/mol, XLogP of 2.62, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)-2-[(4-isothiocyanatophenyl)methyl]propanoic acid is sourced from PubChem (CID 142676262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).