Methyl 3-[[4-(4-aminobutanoylamino)benzoyl]amino]propanoate

C₁₅H₂₁N₃O₄ — CID 119277505

About Methyl 3-[[4-(4-aminobutanoylamino)benzoyl]amino]propanoate

Methyl 3-[[4-(4-aminobutanoylamino)benzoyl]amino]propanoate (PubChem CID 119277505) has the molecular formula C₁₅H₂₁N₃O₄ and a molecular weight of 307.35 g/mol. Its IUPAC name is methyl 3-[[4-(4-aminobutanoylamino)benzoyl]amino]propanoate.

Molecular Properties

• Compound Name: Methyl 3-[[4-(4-aminobutanoylamino)benzoyl]amino]propanoate
• PubChem CID: 119277505
• Molecular Formula: C₁₅H₂₁N₃O₄
• Molecular Weight: 307.35 g/mol
• Exact Mass: 307.15
• IUPAC Name: methyl 3-[[4-(4-aminobutanoylamino)benzoyl]amino]propanoate
• SMILES: COC(=O)CCNC(=O)c1ccc(NC(=O)CCCN)cc1
• InChI: InChI=1S/C15H21N3O4/c1-22-14(20)8-10-17-15(21)11-4-6-12(7-5-11)18-13(19)3-2-9-16/h4-7H,2-3,8-10,16H2,1H3,(H,17,21)(H,18,19)
• InChIKey: GVNPONGVAIDXTE-UHFFFAOYSA-N
• XLogP: 0.66
• TPSA: 110.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	307.35
LogP ≤ 5	0.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of Methyl 3-[[4-(4-aminobutanoylamino)benzoyl]amino]propanoate?

The IUPAC name of Methyl 3-[[4-(4-aminobutanoylamino)benzoyl]amino]propanoate (CID 119277505) is methyl 3-[[4-(4-aminobutanoylamino)benzoyl]amino]propanoate.

What is the SMILES notation for Methyl 3-[[4-(4-aminobutanoylamino)benzoyl]amino]propanoate?

The canonical SMILES for Methyl 3-[[4-(4-aminobutanoylamino)benzoyl]amino]propanoate is COC(=O)CCNC(=O)c1ccc(NC(=O)CCCN)cc1.

What is the InChIKey of Methyl 3-[[4-(4-aminobutanoylamino)benzoyl]amino]propanoate?

The InChIKey is GVNPONGVAIDXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O4/c1-22-14(20)8-10-17-15(21)11-4-6-12(7-5-11)18-13(19)3-2-9-16/h4-7H,2-3,8-10,16H2,1H3,(H,17,21)(H,18,19).

What are the key properties of Methyl 3-[[4-(4-aminobutanoylamino)benzoyl]amino]propanoate?

Methyl 3-[[4-(4-aminobutanoylamino)benzoyl]amino]propanoate has a molecular weight of 307.35 g/mol, XLogP of 0.66, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 3-[[4-(4-aminobutanoylamino)benzoyl]amino]propanoate is sourced from PubChem (CID 119277505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 119277505 — identifiers, structure, computed properties (public domain)

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