3-[[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]propanoic acid

C15H20N4O7 — CID 171479188

About 3-[[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]propanoic acid

3-[[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]propanoic acid (PubChem CID 171479188) has the molecular formula C15H20N4O7 and a molecular weight of 368.35 g/mol. Its IUPAC name is 3-[[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]propanoic acid
• PubChem CID: 171479188
• Molecular Formula: C15H20N4O7
• Molecular Weight: 368.35 g/mol
• Exact Mass: 368.13
• IUPAC Name: 3-[[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]propanoic acid
• SMILES: CN(CC(=O)NCCC(=O)O)C(=O)CN(C)C(=O)CN1C(=O)C=CC1=O
• InChI: InChI=1S/C15H20N4O7/c1-17(7-10(20)16-6-5-15(25)26)13(23)8-18(2)14(24)9-19-11(21)3-4-12(19)22/h3-4H,5-9H2,1-2H3,(H,16,20)(H,25,26)
• InChIKey: LRUZNZXKLHWAGK-UHFFFAOYSA-N
• XLogP: -2.58
• TPSA: 144.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	368.35
LogP ≤ 5	-2.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]propanoic acid?

The IUPAC name of 3-[[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]propanoic acid (CID 171479188) is 3-[[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]propanoic acid.

What is the SMILES notation for 3-[[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]propanoic acid?

The canonical SMILES for 3-[[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]propanoic acid is CN(CC(=O)NCCC(=O)O)C(=O)CN(C)C(=O)CN1C(=O)C=CC1=O.

What is the InChIKey of 3-[[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]propanoic acid?

The InChIKey is LRUZNZXKLHWAGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O7/c1-17(7-10(20)16-6-5-15(25)26)13(23)8-18(2)14(24)9-19-11(21)3-4-12(19)22/h3-4H,5-9H2,1-2H3,(H,16,20)(H,25,26).

What are the key properties of 3-[[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]propanoic acid?

3-[[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]propanoic acid has a molecular weight of 368.35 g/mol, XLogP of -2.58, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]propanoic acid is sourced from PubChem (CID 171479188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).