4-[(3,4-difluorobenzoyl)amino]-5-[3-methoxypropyl(pentyl)amino]-5-oxopentanoic acid

C21H30F2N2O5 — CID 3066771

IUPAC4-[(3,4-difluorobenzoyl)amino]-5-[3-methoxypropyl(pentyl)amino]-5-oxopentanoic acid
SMILESCCCCCN(CCCOC)C(=O)C(CCC(=O)O)NC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C21H30F2N2O5/c1-3-4-5-11-25(12-6-13-30-2)21(29)18(9-10-19(26)27)24-20(28)15-7-8-16(22)17(23)14-15/h7-8,14,18H,3-6,9-13H2,1-2H3,(H,24,28)(H,26,27)
InChIKeyVSGDJDOYVKBTLL-UHFFFAOYSA-N
MW428.48 g/mol
LogP2.98
Rot. Bonds14

About 4-[(3,4-difluorobenzoyl)amino]-5-[3-methoxypropyl(pentyl)amino]-5-oxopentanoic acid

4-[(3,4-difluorobenzoyl)amino]-5-[3-methoxypropyl(pentyl)amino]-5-oxopentanoic acid (PubChem CID 3066771) has the molecular formula C21H30F2N2O5 and a molecular weight of 428.48 g/mol. Its IUPAC name is 4-[(3,4-difluorobenzoyl)amino]-5-[3-methoxypropyl(pentyl)amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name4-[(3,4-difluorobenzoyl)amino]-5-[3-methoxypropyl(pentyl)amino]-5-oxopentanoic acid
PubChem CID3066771
Molecular FormulaC21H30F2N2O5
Molecular Weight428.48 g/mol
Exact Mass428.21
IUPAC Name4-[(3,4-difluorobenzoyl)amino]-5-[3-methoxypropyl(pentyl)amino]-5-oxopentanoic acid
SMILESCCCCCN(CCCOC)C(=O)C(CCC(=O)O)NC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C21H30F2N2O5/c1-3-4-5-11-25(12-6-13-30-2)21(29)18(9-10-19(26)27)24-20(28)15-7-8-16(22)17(23)14-15/h7-8,14,18H,3-6,9-13H2,1-2H3,(H,24,28)(H,26,27)
InChIKeyVSGDJDOYVKBTLL-UHFFFAOYSA-N
XLogP2.98
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.48
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-difluorobenzoyl)amino]-5-[3-methoxypropyl(pentyl)amino]-5-oxopentanoic acid?
The IUPAC name of 4-[(3,4-difluorobenzoyl)amino]-5-[3-methoxypropyl(pentyl)amino]-5-oxopentanoic acid (CID 3066771) is 4-[(3,4-difluorobenzoyl)amino]-5-[3-methoxypropyl(pentyl)amino]-5-oxopentanoic acid.
What is the SMILES notation for 4-[(3,4-difluorobenzoyl)amino]-5-[3-methoxypropyl(pentyl)amino]-5-oxopentanoic acid?
The canonical SMILES for 4-[(3,4-difluorobenzoyl)amino]-5-[3-methoxypropyl(pentyl)amino]-5-oxopentanoic acid is CCCCCN(CCCOC)C(=O)C(CCC(=O)O)NC(=O)c1ccc(F)c(F)c1.
What is the InChIKey of 4-[(3,4-difluorobenzoyl)amino]-5-[3-methoxypropyl(pentyl)amino]-5-oxopentanoic acid?
The InChIKey is VSGDJDOYVKBTLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F2N2O5/c1-3-4-5-11-25(12-6-13-30-2)21(29)18(9-10-19(26)27)24-20(28)15-7-8-16(22)17(23)14-15/h7-8,14,18H,3-6,9-13H2,1-2H3,(H,24,28)(H,26,27).
What are the key properties of 4-[(3,4-difluorobenzoyl)amino]-5-[3-methoxypropyl(pentyl)amino]-5-oxopentanoic acid?
4-[(3,4-difluorobenzoyl)amino]-5-[3-methoxypropyl(pentyl)amino]-5-oxopentanoic acid has a molecular weight of 428.48 g/mol, XLogP of 2.98, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-difluorobenzoyl)amino]-5-[3-methoxypropyl(pentyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 3066771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).