2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-(3-oxopropylamino)ethyl]amino]ethyl]amino]acetic acid

C17H28N4O10 — CID 21305876

About 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-(3-oxopropylamino)ethyl]amino]ethyl]amino]acetic acid

2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-(3-oxopropylamino)ethyl]amino]ethyl]amino]acetic acid (PubChem CID 21305876) has the molecular formula C17H28N4O10 and a molecular weight of 448.43 g/mol. Its IUPAC name is 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-(3-oxopropylamino)ethyl]amino]ethyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-(3-oxopropylamino)ethyl]amino]ethyl]amino]acetic acid
• PubChem CID: 21305876
• Molecular Formula: C17H28N4O10
• Molecular Weight: 448.43 g/mol
• Exact Mass: 448.18
• IUPAC Name: 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-(3-oxopropylamino)ethyl]amino]ethyl]amino]acetic acid
• SMILES: O=CCCNC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O
• InChI: InChI=1S/C17H28N4O10/c22-7-1-2-18-13(23)8-20(10-15(26)27)5-3-19(9-14(24)25)4-6-21(11-16(28)29)12-17(30)31/h7H,1-6,8-12H2,(H,18,23)(H,24,25)(H,26,27)(H,28,29)(H,30,31)
• InChIKey: GIMSTIMIOXTWQL-UHFFFAOYSA-N
• XLogP: -3.06
• TPSA: 205.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.43
LogP ≤ 5	-3.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-(3-oxopropylamino)ethyl]amino]ethyl]amino]acetic acid?

The IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-(3-oxopropylamino)ethyl]amino]ethyl]amino]acetic acid (CID 21305876) is 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-(3-oxopropylamino)ethyl]amino]ethyl]amino]acetic acid.

What is the SMILES notation for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-(3-oxopropylamino)ethyl]amino]ethyl]amino]acetic acid?

The canonical SMILES for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-(3-oxopropylamino)ethyl]amino]ethyl]amino]acetic acid is O=CCCNC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O.

What is the InChIKey of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-(3-oxopropylamino)ethyl]amino]ethyl]amino]acetic acid?

The InChIKey is GIMSTIMIOXTWQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O10/c22-7-1-2-18-13(23)8-20(10-15(26)27)5-3-19(9-14(24)25)4-6-21(11-16(28)29)12-17(30)31/h7H,1-6,8-12H2,(H,18,23)(H,24,25)(H,26,27)(H,28,29)(H,30,31).

What are the key properties of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-(3-oxopropylamino)ethyl]amino]ethyl]amino]acetic acid?

2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-(3-oxopropylamino)ethyl]amino]ethyl]amino]acetic acid has a molecular weight of 448.43 g/mol, XLogP of -3.06, 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-oxo-2-(3-oxopropylamino)ethyl]amino]ethyl]amino]acetic acid is sourced from PubChem (CID 21305876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).