2-[[5-[[[4-(1-adamantyl)benzoyl]amino]methyl]-4-ethoxy-2-fluorophenyl]methyl]butanoic acid

C31H38FNO4 — CID 44587737

IUPAC2-[[5-[[[4-(1-adamantyl)benzoyl]amino]methyl]-4-ethoxy-2-fluorophenyl]methyl]butanoic acid
SMILESCCOc1cc(F)c(CC(CC)C(=O)O)cc1CNC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C31H38FNO4/c1-3-22(30(35)36)12-24-13-25(28(37-4-2)14-27(24)32)18-33-29(34)23-5-7-26(8-6-23)31-15-19-9-20(16-31)11-21(10-19)17-31/h5-8,13-14,19-22H,3-4,9-12,15-18H2,1-2H3,(H,33,34)(H,35,36)
InChIKeyKGCCMHIRXXLQQG-UHFFFAOYSA-N
MW507.65 g/mol
LogP6.28
Rot. Bonds10

About 2-[[5-[[[4-(1-adamantyl)benzoyl]amino]methyl]-4-ethoxy-2-fluorophenyl]methyl]butanoic acid

2-[[5-[[[4-(1-adamantyl)benzoyl]amino]methyl]-4-ethoxy-2-fluorophenyl]methyl]butanoic acid (PubChem CID 44587737) has the molecular formula C31H38FNO4 and a molecular weight of 507.65 g/mol. Its IUPAC name is 2-[[5-[[[4-(1-adamantyl)benzoyl]amino]methyl]-4-ethoxy-2-fluorophenyl]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[5-[[[4-(1-adamantyl)benzoyl]amino]methyl]-4-ethoxy-2-fluorophenyl]methyl]butanoic acid
PubChem CID44587737
Molecular FormulaC31H38FNO4
Molecular Weight507.65 g/mol
Exact Mass507.28
IUPAC Name2-[[5-[[[4-(1-adamantyl)benzoyl]amino]methyl]-4-ethoxy-2-fluorophenyl]methyl]butanoic acid
SMILESCCOc1cc(F)c(CC(CC)C(=O)O)cc1CNC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C31H38FNO4/c1-3-22(30(35)36)12-24-13-25(28(37-4-2)14-27(24)32)18-33-29(34)23-5-7-26(8-6-23)31-15-19-9-20(16-31)11-21(10-19)17-31/h5-8,13-14,19-22H,3-4,9-12,15-18H2,1-2H3,(H,33,34)(H,35,36)
InChIKeyKGCCMHIRXXLQQG-UHFFFAOYSA-N
XLogP6.28
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.65
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[[4-(1-adamantyl)benzoyl]amino]methyl]-4-ethoxy-2-fluorophenyl]methyl]butanoic acid?
The IUPAC name of 2-[[5-[[[4-(1-adamantyl)benzoyl]amino]methyl]-4-ethoxy-2-fluorophenyl]methyl]butanoic acid (CID 44587737) is 2-[[5-[[[4-(1-adamantyl)benzoyl]amino]methyl]-4-ethoxy-2-fluorophenyl]methyl]butanoic acid.
What is the SMILES notation for 2-[[5-[[[4-(1-adamantyl)benzoyl]amino]methyl]-4-ethoxy-2-fluorophenyl]methyl]butanoic acid?
The canonical SMILES for 2-[[5-[[[4-(1-adamantyl)benzoyl]amino]methyl]-4-ethoxy-2-fluorophenyl]methyl]butanoic acid is CCOc1cc(F)c(CC(CC)C(=O)O)cc1CNC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of 2-[[5-[[[4-(1-adamantyl)benzoyl]amino]methyl]-4-ethoxy-2-fluorophenyl]methyl]butanoic acid?
The InChIKey is KGCCMHIRXXLQQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38FNO4/c1-3-22(30(35)36)12-24-13-25(28(37-4-2)14-27(24)32)18-33-29(34)23-5-7-26(8-6-23)31-15-19-9-20(16-31)11-21(10-19)17-31/h5-8,13-14,19-22H,3-4,9-12,15-18H2,1-2H3,(H,33,34)(H,35,36).
What are the key properties of 2-[[5-[[[4-(1-adamantyl)benzoyl]amino]methyl]-4-ethoxy-2-fluorophenyl]methyl]butanoic acid?
2-[[5-[[[4-(1-adamantyl)benzoyl]amino]methyl]-4-ethoxy-2-fluorophenyl]methyl]butanoic acid has a molecular weight of 507.65 g/mol, XLogP of 6.28, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[[[4-(1-adamantyl)benzoyl]amino]methyl]-4-ethoxy-2-fluorophenyl]methyl]butanoic acid is sourced from PubChem (CID 44587737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).