2-[bis[2-[carboxymethyl-[2-oxo-2-(2-prop-2-enoyloxyethoxy)ethyl]amino]ethyl]amino]acetic acid

C24H35N3O14 — CID 134355041

About 2-[bis[2-[carboxymethyl-[2-oxo-2-(2-prop-2-enoyloxyethoxy)ethyl]amino]ethyl]amino]acetic acid

2-[bis[2-[carboxymethyl-[2-oxo-2-(2-prop-2-enoyloxyethoxy)ethyl]amino]ethyl]amino]acetic acid (PubChem CID 134355041) has the molecular formula C24H35N3O14 and a molecular weight of 589.55 g/mol. Its IUPAC name is 2-[bis[2-[carboxymethyl-[2-oxo-2-(2-prop-2-enoyloxyethoxy)ethyl]amino]ethyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[bis[2-[carboxymethyl-[2-oxo-2-(2-prop-2-enoyloxyethoxy)ethyl]amino]ethyl]amino]acetic acid
• PubChem CID: 134355041
• Molecular Formula: C24H35N3O14
• Molecular Weight: 589.55 g/mol
• Exact Mass: 589.21
• IUPAC Name: 2-[bis[2-[carboxymethyl-[2-oxo-2-(2-prop-2-enoyloxyethoxy)ethyl]amino]ethyl]amino]acetic acid
• SMILES: C=CC(=O)OCCOC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)OCCOC(=O)C=C)CC(=O)O)CC(=O)O
• InChI: InChI=1S/C24H35N3O14/c1-3-21(34)38-9-11-40-23(36)16-26(14-19(30)31)7-5-25(13-18(28)29)6-8-27(15-20(32)33)17-24(37)41-12-10-39-22(35)4-2/h3-4H,1-2,5-17H2,(H,28,29)(H,30,31)(H,32,33)
• InChIKey: HICYDGPUXURRJN-UHFFFAOYSA-N
• XLogP: -2.31
• TPSA: 226.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 24
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.55
LogP ≤ 5	-2.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[bis[2-[carboxymethyl-[2-oxo-2-(2-prop-2-enoyloxyethoxy)ethyl]amino]ethyl]amino]acetic acid?

The IUPAC name of 2-[bis[2-[carboxymethyl-[2-oxo-2-(2-prop-2-enoyloxyethoxy)ethyl]amino]ethyl]amino]acetic acid (CID 134355041) is 2-[bis[2-[carboxymethyl-[2-oxo-2-(2-prop-2-enoyloxyethoxy)ethyl]amino]ethyl]amino]acetic acid.

What is the SMILES notation for 2-[bis[2-[carboxymethyl-[2-oxo-2-(2-prop-2-enoyloxyethoxy)ethyl]amino]ethyl]amino]acetic acid?

The canonical SMILES for 2-[bis[2-[carboxymethyl-[2-oxo-2-(2-prop-2-enoyloxyethoxy)ethyl]amino]ethyl]amino]acetic acid is C=CC(=O)OCCOC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)OCCOC(=O)C=C)CC(=O)O)CC(=O)O.

What is the InChIKey of 2-[bis[2-[carboxymethyl-[2-oxo-2-(2-prop-2-enoyloxyethoxy)ethyl]amino]ethyl]amino]acetic acid?

The InChIKey is HICYDGPUXURRJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O14/c1-3-21(34)38-9-11-40-23(36)16-26(14-19(30)31)7-5-25(13-18(28)29)6-8-27(15-20(32)33)17-24(37)41-12-10-39-22(35)4-2/h3-4H,1-2,5-17H2,(H,28,29)(H,30,31)(H,32,33).

What are the key properties of 2-[bis[2-[carboxymethyl-[2-oxo-2-(2-prop-2-enoyloxyethoxy)ethyl]amino]ethyl]amino]acetic acid?

2-[bis[2-[carboxymethyl-[2-oxo-2-(2-prop-2-enoyloxyethoxy)ethyl]amino]ethyl]amino]acetic acid has a molecular weight of 589.55 g/mol, XLogP of -2.31, 24 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[bis[2-[carboxymethyl-[2-oxo-2-(2-prop-2-enoyloxyethoxy)ethyl]amino]ethyl]amino]acetic acid is sourced from PubChem (CID 134355041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).