3-[[2-carboxyethyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoic acid

C20H22N4O10 — CID 118483293

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

3-[[2-carboxyethyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoic acid (PubChem CID 118483293) has the molecular formula C20H22N4O10 and a molecular weight of 478.41 g/mol. Its IUPAC name is 3-[[2-carboxyethyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[2-carboxyethyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoic acid
• PubChem CID: 118483293
• Molecular Formula: C20H22N4O10
• Molecular Weight: 478.41 g/mol
• Exact Mass: 478.13
• IUPAC Name: 3-[[2-carboxyethyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoic acid
• SMILES: O=C(O)CCN(C(=O)CCN1C(=O)C=CC1=O)N(CCC(=O)O)C(=O)CCN1C(=O)C=CC1=O
• InChI: InChI=1S/C20H22N4O10/c25-13-1-2-14(26)21(13)9-5-17(29)23(11-7-19(31)32)24(12-8-20(33)34)18(30)6-10-22-15(27)3-4-16(22)28/h1-4H,5-12H2,(H,31,32)(H,33,34)
• InChIKey: QMZVYCRWEMBZTQ-UHFFFAOYSA-N
• XLogP: -1.86
• TPSA: 189.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.41
LogP ≤ 5	-1.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[[2-carboxyethyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoic acid (CID 118483293) is 3-[[2-carboxyethyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoic acid.

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

The canonical SMILES for 3-[[2-carboxyethyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoic acid is O=C(O)CCN(C(=O)CCN1C(=O)C=CC1=O)N(CCC(=O)O)C(=O)CCN1C(=O)C=CC1=O.

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

The InChIKey is QMZVYCRWEMBZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O10/c25-13-1-2-14(26)21(13)9-5-17(29)23(11-7-19(31)32)24(12-8-20(33)34)18(30)6-10-22-15(27)3-4-16(22)28/h1-4H,5-12H2,(H,31,32)(H,33,34).

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

3-[[2-carboxyethyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoic acid has a molecular weight of 478.41 g/mol, XLogP of -1.86, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-carboxyethyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoic acid is sourced from PubChem (CID 118483293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).