2-[2-[carboxymethyl-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]amino]ethyl-ethylamino]acetic acid

C16H24N4O7 — CID 138599243

About 2-[2-[carboxymethyl-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]amino]ethyl-ethylamino]acetic acid

2-[2-[carboxymethyl-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]amino]ethyl-ethylamino]acetic acid (PubChem CID 138599243) has the molecular formula C16H24N4O7 and a molecular weight of 384.39 g/mol. Its IUPAC name is 2-[2-[carboxymethyl-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]amino]ethyl-ethylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[carboxymethyl-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]amino]ethyl-ethylamino]acetic acid
• PubChem CID: 138599243
• Molecular Formula: C16H24N4O7
• Molecular Weight: 384.39 g/mol
• Exact Mass: 384.16
• IUPAC Name: 2-[2-[carboxymethyl-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]amino]ethyl-ethylamino]acetic acid
• SMILES: CCN(CCN(CC(=O)O)CC(=O)NCCN1C(=O)C=CC1=O)CC(=O)O
• InChI: InChI=1S/C16H24N4O7/c1-2-18(10-15(24)25)7-8-19(11-16(26)27)9-12(21)17-5-6-20-13(22)3-4-14(20)23/h3-4H,2,5-11H2,1H3,(H,17,21)(H,24,25)(H,26,27)
• InChIKey: KPWNZZIWCBNKND-UHFFFAOYSA-N
• XLogP: -2.18
• TPSA: 147.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.39
LogP ≤ 5	-2.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[carboxymethyl-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]amino]ethyl-ethylamino]acetic acid?

The IUPAC name of 2-[2-[carboxymethyl-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]amino]ethyl-ethylamino]acetic acid (CID 138599243) is 2-[2-[carboxymethyl-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]amino]ethyl-ethylamino]acetic acid.

What is the SMILES notation for 2-[2-[carboxymethyl-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]amino]ethyl-ethylamino]acetic acid?

The canonical SMILES for 2-[2-[carboxymethyl-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]amino]ethyl-ethylamino]acetic acid is CCN(CCN(CC(=O)O)CC(=O)NCCN1C(=O)C=CC1=O)CC(=O)O.

What is the InChIKey of 2-[2-[carboxymethyl-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]amino]ethyl-ethylamino]acetic acid?

The InChIKey is KPWNZZIWCBNKND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O7/c1-2-18(10-15(24)25)7-8-19(11-16(26)27)9-12(21)17-5-6-20-13(22)3-4-14(20)23/h3-4H,2,5-11H2,1H3,(H,17,21)(H,24,25)(H,26,27).

What are the key properties of 2-[2-[carboxymethyl-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]amino]ethyl-ethylamino]acetic acid?

2-[2-[carboxymethyl-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]amino]ethyl-ethylamino]acetic acid has a molecular weight of 384.39 g/mol, XLogP of -2.18, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[carboxymethyl-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]amino]ethyl-ethylamino]acetic acid is sourced from PubChem (CID 138599243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).