2-[[2-[2-[bis(carboxymethyl)amino]propyl-(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]-(carboxymethyl)amino]acetic acid

C23H30N4O10S — CID 88854245

About 2-[[2-[2-[bis(carboxymethyl)amino]propyl-(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]-(carboxymethyl)amino]acetic acid

2-[[2-[2-[bis(carboxymethyl)amino]propyl-(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]-(carboxymethyl)amino]acetic acid (PubChem CID 88854245) has the molecular formula C23H30N4O10S and a molecular weight of 554.58 g/mol. Its IUPAC name is 2-[[2-[2-[bis(carboxymethyl)amino]propyl-(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]-(carboxymethyl)amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[2-[bis(carboxymethyl)amino]propyl-(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]-(carboxymethyl)amino]acetic acid
• PubChem CID: 88854245
• Molecular Formula: C23H30N4O10S
• Molecular Weight: 554.58 g/mol
• Exact Mass: 554.17
• IUPAC Name: 2-[[2-[2-[bis(carboxymethyl)amino]propyl-(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]-(carboxymethyl)amino]acetic acid
• SMILES: CC(CN(CC(=O)O)C(Cc1ccc(N=C=S)cc1)CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O
• InChI: InChI=1S/C23H30N4O10S/c1-15(26(11-21(32)33)12-22(34)35)7-27(13-23(36)37)18(8-25(9-19(28)29)10-20(30)31)6-16-2-4-17(5-3-16)24-14-38/h2-5,15,18H,6-13H2,1H3,(H,28,29)(H,30,31)(H,32,33)(H,34,35)(H,36,37)
• InChIKey: YGENDPIFOBGWIL-UHFFFAOYSA-N
• XLogP: 0.05
• TPSA: 208.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.58
LogP ≤ 5	0.05
H-Bond Donors ≤ 5	5
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-[2-[bis(carboxymethyl)amino]propyl-(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]-(carboxymethyl)amino]acetic acid?

The IUPAC name of 2-[[2-[2-[bis(carboxymethyl)amino]propyl-(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]-(carboxymethyl)amino]acetic acid (CID 88854245) is 2-[[2-[2-[bis(carboxymethyl)amino]propyl-(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]-(carboxymethyl)amino]acetic acid.

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

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

What is the InChIKey of 2-[[2-[2-[bis(carboxymethyl)amino]propyl-(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]-(carboxymethyl)amino]acetic acid?

The InChIKey is YGENDPIFOBGWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O10S/c1-15(26(11-21(32)33)12-22(34)35)7-27(13-23(36)37)18(8-25(9-19(28)29)10-20(30)31)6-16-2-4-17(5-3-16)24-14-38/h2-5,15,18H,6-13H2,1H3,(H,28,29)(H,30,31)(H,32,33)(H,34,35)(H,36,37).

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

2-[[2-[2-[bis(carboxymethyl)amino]propyl-(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]-(carboxymethyl)amino]acetic acid has a molecular weight of 554.58 g/mol, XLogP of 0.05, 19 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[2-[bis(carboxymethyl)amino]propyl-(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]-(carboxymethyl)amino]acetic acid is sourced from PubChem (CID 88854245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).