2-[2-[carboxymethyl-[2-oxo-2-(2-sulfoethylamino)ethyl]amino]ethyl-[2-(ethylamino)-2-oxoethyl]amino]acetic acid

C14H26N4O9S — CID 170689425

About 2-[2-[carboxymethyl-[2-oxo-2-(2-sulfoethylamino)ethyl]amino]ethyl-[2-(ethylamino)-2-oxoethyl]amino]acetic acid

2-[2-[carboxymethyl-[2-oxo-2-(2-sulfoethylamino)ethyl]amino]ethyl-[2-(ethylamino)-2-oxoethyl]amino]acetic acid (PubChem CID 170689425) has the molecular formula C14H26N4O9S and a molecular weight of 426.45 g/mol. Its IUPAC name is 2-[2-[carboxymethyl-[2-oxo-2-(2-sulfoethylamino)ethyl]amino]ethyl-[2-(ethylamino)-2-oxoethyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[carboxymethyl-[2-oxo-2-(2-sulfoethylamino)ethyl]amino]ethyl-[2-(ethylamino)-2-oxoethyl]amino]acetic acid
• PubChem CID: 170689425
• Molecular Formula: C14H26N4O9S
• Molecular Weight: 426.45 g/mol
• Exact Mass: 426.14
• IUPAC Name: 2-[2-[carboxymethyl-[2-oxo-2-(2-sulfoethylamino)ethyl]amino]ethyl-[2-(ethylamino)-2-oxoethyl]amino]acetic acid
• SMILES: CCNC(=O)CN(CCN(CC(=O)O)CC(=O)NCCS(=O)(=O)O)CC(=O)O
• InChI: InChI=1S/C14H26N4O9S/c1-2-15-11(19)7-17(9-13(21)22)4-5-18(10-14(23)24)8-12(20)16-3-6-28(25,26)27/h2-10H2,1H3,(H,15,19)(H,16,20)(H,21,22)(H,23,24)(H,25,26,27)
• InChIKey: LZEKNNYUHARNCV-UHFFFAOYSA-N
• XLogP: -3.10
• TPSA: 193.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.45
LogP ≤ 5	-3.10
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[carboxymethyl-[2-oxo-2-(2-sulfoethylamino)ethyl]amino]ethyl-[2-(ethylamino)-2-oxoethyl]amino]acetic acid?

The IUPAC name of 2-[2-[carboxymethyl-[2-oxo-2-(2-sulfoethylamino)ethyl]amino]ethyl-[2-(ethylamino)-2-oxoethyl]amino]acetic acid (CID 170689425) is 2-[2-[carboxymethyl-[2-oxo-2-(2-sulfoethylamino)ethyl]amino]ethyl-[2-(ethylamino)-2-oxoethyl]amino]acetic acid.

What is the SMILES notation for 2-[2-[carboxymethyl-[2-oxo-2-(2-sulfoethylamino)ethyl]amino]ethyl-[2-(ethylamino)-2-oxoethyl]amino]acetic acid?

The canonical SMILES for 2-[2-[carboxymethyl-[2-oxo-2-(2-sulfoethylamino)ethyl]amino]ethyl-[2-(ethylamino)-2-oxoethyl]amino]acetic acid is CCNC(=O)CN(CCN(CC(=O)O)CC(=O)NCCS(=O)(=O)O)CC(=O)O.

What is the InChIKey of 2-[2-[carboxymethyl-[2-oxo-2-(2-sulfoethylamino)ethyl]amino]ethyl-[2-(ethylamino)-2-oxoethyl]amino]acetic acid?

The InChIKey is LZEKNNYUHARNCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4O9S/c1-2-15-11(19)7-17(9-13(21)22)4-5-18(10-14(23)24)8-12(20)16-3-6-28(25,26)27/h2-10H2,1H3,(H,15,19)(H,16,20)(H,21,22)(H,23,24)(H,25,26,27).

What are the key properties of 2-[2-[carboxymethyl-[2-oxo-2-(2-sulfoethylamino)ethyl]amino]ethyl-[2-(ethylamino)-2-oxoethyl]amino]acetic acid?

2-[2-[carboxymethyl-[2-oxo-2-(2-sulfoethylamino)ethyl]amino]ethyl-[2-(ethylamino)-2-oxoethyl]amino]acetic acid has a molecular weight of 426.45 g/mol, XLogP of -3.10, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[carboxymethyl-[2-oxo-2-(2-sulfoethylamino)ethyl]amino]ethyl-[2-(ethylamino)-2-oxoethyl]amino]acetic acid is sourced from PubChem (CID 170689425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).