2-[carboxymethyl(ethyl)amino]-6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoic acid

C₁₆H₂₃N₃O₇ — CID 122418743

About 2-[carboxymethyl(ethyl)amino]-6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoic acid

2-[carboxymethyl(ethyl)amino]-6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoic acid (PubChem CID 122418743) has the molecular formula C₁₆H₂₃N₃O₇ and a molecular weight of 369.37 g/mol. Its IUPAC name is 2-[carboxymethyl(ethyl)amino]-6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 2-[carboxymethyl(ethyl)amino]-6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoic acid
• PubChem CID: 122418743
• Molecular Formula: C₁₆H₂₃N₃O₇
• Molecular Weight: 369.37 g/mol
• Exact Mass: 369.15
• IUPAC Name: 2-[carboxymethyl(ethyl)amino]-6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoic acid
• SMILES: CCN(CC(=O)O)C(CCCCNC(=O)CN1C(=O)C=CC1=O)C(=O)O
• InChI: InChI=1S/C16H23N3O7/c1-2-18(10-15(23)24)11(16(25)26)5-3-4-8-17-12(20)9-19-13(21)6-7-14(19)22/h6-7,11H,2-5,8-10H2,1H3,(H,17,20)(H,23,24)(H,25,26)
• InChIKey: VNVUZQKIQDSHBD-UHFFFAOYSA-N
• XLogP: -0.94
• TPSA: 144.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	369.37
LogP ≤ 5	-0.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl(ethyl)amino]-6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoic acid?

The IUPAC name of 2-[carboxymethyl(ethyl)amino]-6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoic acid (CID 122418743) is 2-[carboxymethyl(ethyl)amino]-6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoic acid.

What is the SMILES notation for 2-[carboxymethyl(ethyl)amino]-6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoic acid?

The canonical SMILES for 2-[carboxymethyl(ethyl)amino]-6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoic acid is CCN(CC(=O)O)C(CCCCNC(=O)CN1C(=O)C=CC1=O)C(=O)O.

What is the InChIKey of 2-[carboxymethyl(ethyl)amino]-6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoic acid?

The InChIKey is VNVUZQKIQDSHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O7/c1-2-18(10-15(23)24)11(16(25)26)5-3-4-8-17-12(20)9-19-13(21)6-7-14(19)22/h6-7,11H,2-5,8-10H2,1H3,(H,17,20)(H,23,24)(H,25,26).

What are the key properties of 2-[carboxymethyl(ethyl)amino]-6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoic acid?

2-[carboxymethyl(ethyl)amino]-6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoic acid has a molecular weight of 369.37 g/mol, XLogP of -0.94, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[carboxymethyl(ethyl)amino]-6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoic acid is sourced from PubChem (CID 122418743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 122418743 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.