2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-(2-iodo-2-oxoethyl)amino]-3-[4-(ethanethioylamino)phenyl]propyl]amino]acetic acid

C23H31IN4O9S — CID 163276122

About 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-(2-iodo-2-oxoethyl)amino]-3-[4-(ethanethioylamino)phenyl]propyl]amino]acetic acid

2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-(2-iodo-2-oxoethyl)amino]-3-[4-(ethanethioylamino)phenyl]propyl]amino]acetic acid (PubChem CID 163276122) has the molecular formula C23H31IN4O9S and a molecular weight of 666.49 g/mol. Its IUPAC name is 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-(2-iodo-2-oxoethyl)amino]-3-[4-(ethanethioylamino)phenyl]propyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-(2-iodo-2-oxoethyl)amino]-3-[4-(ethanethioylamino)phenyl]propyl]amino]acetic acid
• PubChem CID: 163276122
• Molecular Formula: C23H31IN4O9S
• Molecular Weight: 666.49 g/mol
• Exact Mass: 666.09
• IUPAC Name: 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-(2-iodo-2-oxoethyl)amino]-3-[4-(ethanethioylamino)phenyl]propyl]amino]acetic acid
• SMILES: CC(=S)Nc1ccc(CC(CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)I)cc1
• InChI: InChI=1S/C23H31IN4O9S/c1-15(38)25-17-4-2-16(3-5-17)8-18(28(10-19(24)29)14-23(36)37)9-26(11-20(30)31)6-7-27(12-21(32)33)13-22(34)35/h2-5,18H,6-14H2,1H3,(H,25,38)(H,30,31)(H,32,33)(H,34,35)(H,36,37)
• InChIKey: AOFJLWLIEPCGEM-UHFFFAOYSA-N
• XLogP: 0.56
• TPSA: 188.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	666.49
LogP ≤ 5	0.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-[2-[carboxymethyl-(2-iodo-2-oxoethyl)amino]-3-[4-(ethanethioylamino)phenyl]propyl]amino]acetic acid?

The IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-(2-iodo-2-oxoethyl)amino]-3-[4-(ethanethioylamino)phenyl]propyl]amino]acetic acid (CID 163276122) is 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-(2-iodo-2-oxoethyl)amino]-3-[4-(ethanethioylamino)phenyl]propyl]amino]acetic acid.

What is the SMILES notation for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-(2-iodo-2-oxoethyl)amino]-3-[4-(ethanethioylamino)phenyl]propyl]amino]acetic acid?

The canonical SMILES for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-(2-iodo-2-oxoethyl)amino]-3-[4-(ethanethioylamino)phenyl]propyl]amino]acetic acid is CC(=S)Nc1ccc(CC(CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)I)cc1.

What is the InChIKey of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-(2-iodo-2-oxoethyl)amino]-3-[4-(ethanethioylamino)phenyl]propyl]amino]acetic acid?

The InChIKey is AOFJLWLIEPCGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31IN4O9S/c1-15(38)25-17-4-2-16(3-5-17)8-18(28(10-19(24)29)14-23(36)37)9-26(11-20(30)31)6-7-27(12-21(32)33)13-22(34)35/h2-5,18H,6-14H2,1H3,(H,25,38)(H,30,31)(H,32,33)(H,34,35)(H,36,37).

What are the key properties of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-(2-iodo-2-oxoethyl)amino]-3-[4-(ethanethioylamino)phenyl]propyl]amino]acetic acid?

2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-(2-iodo-2-oxoethyl)amino]-3-[4-(ethanethioylamino)phenyl]propyl]amino]acetic acid has a molecular weight of 666.49 g/mol, XLogP of 0.56, 19 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-(2-iodo-2-oxoethyl)amino]-3-[4-(ethanethioylamino)phenyl]propyl]amino]acetic acid is sourced from PubChem (CID 163276122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).