2-[[2-[bis(carboxymethyl)amino]-2-(4-isothiocyanatophenyl)ethyl]-[2-[bis(formyloxymethyl)amino]ethyl]amino]acetic acid

C21H26N4O10S — CID 58113772

About 2-[[2-[bis(carboxymethyl)amino]-2-(4-isothiocyanatophenyl)ethyl]-[2-[bis(formyloxymethyl)amino]ethyl]amino]acetic acid

2-[[2-[bis(carboxymethyl)amino]-2-(4-isothiocyanatophenyl)ethyl]-[2-[bis(formyloxymethyl)amino]ethyl]amino]acetic acid (PubChem CID 58113772) has the molecular formula C21H26N4O10S and a molecular weight of 526.52 g/mol. Its IUPAC name is 2-[[2-[bis(carboxymethyl)amino]-2-(4-isothiocyanatophenyl)ethyl]-[2-[bis(formyloxymethyl)amino]ethyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[bis(carboxymethyl)amino]-2-(4-isothiocyanatophenyl)ethyl]-[2-[bis(formyloxymethyl)amino]ethyl]amino]acetic acid
• PubChem CID: 58113772
• Molecular Formula: C21H26N4O10S
• Molecular Weight: 526.52 g/mol
• Exact Mass: 526.14
• IUPAC Name: 2-[[2-[bis(carboxymethyl)amino]-2-(4-isothiocyanatophenyl)ethyl]-[2-[bis(formyloxymethyl)amino]ethyl]amino]acetic acid
• SMILES: O=COCN(CCN(CC(=O)O)CC(c1ccc(N=C=S)cc1)N(CC(=O)O)CC(=O)O)COC=O
• InChI: InChI=1S/C21H26N4O10S/c26-14-34-12-24(13-35-15-27)6-5-23(8-19(28)29)7-18(25(9-20(30)31)10-21(32)33)16-1-3-17(4-2-16)22-11-36/h1-4,14-15,18H,5-10,12-13H2,(H,28,29)(H,30,31)(H,32,33)
• InChIKey: GFGUEWGCQVKIGY-UHFFFAOYSA-N
• XLogP: -0.12
• TPSA: 186.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.52
LogP ≤ 5	-0.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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]-2-(4-isothiocyanatophenyl)ethyl]-[2-[bis(formyloxymethyl)amino]ethyl]amino]acetic acid?

The IUPAC name of 2-[[2-[bis(carboxymethyl)amino]-2-(4-isothiocyanatophenyl)ethyl]-[2-[bis(formyloxymethyl)amino]ethyl]amino]acetic acid (CID 58113772) is 2-[[2-[bis(carboxymethyl)amino]-2-(4-isothiocyanatophenyl)ethyl]-[2-[bis(formyloxymethyl)amino]ethyl]amino]acetic acid.

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

The canonical SMILES for 2-[[2-[bis(carboxymethyl)amino]-2-(4-isothiocyanatophenyl)ethyl]-[2-[bis(formyloxymethyl)amino]ethyl]amino]acetic acid is O=COCN(CCN(CC(=O)O)CC(c1ccc(N=C=S)cc1)N(CC(=O)O)CC(=O)O)COC=O.

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

The InChIKey is GFGUEWGCQVKIGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O10S/c26-14-34-12-24(13-35-15-27)6-5-23(8-19(28)29)7-18(25(9-20(30)31)10-21(32)33)16-1-3-17(4-2-16)22-11-36/h1-4,14-15,18H,5-10,12-13H2,(H,28,29)(H,30,31)(H,32,33).

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

2-[[2-[bis(carboxymethyl)amino]-2-(4-isothiocyanatophenyl)ethyl]-[2-[bis(formyloxymethyl)amino]ethyl]amino]acetic acid has a molecular weight of 526.52 g/mol, XLogP of -0.12, 20 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[bis(carboxymethyl)amino]-2-(4-isothiocyanatophenyl)ethyl]-[2-[bis(formyloxymethyl)amino]ethyl]amino]acetic acid is sourced from PubChem (CID 58113772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).