4-[(2-ethyl-2-phenylbutanoyl)-methylamino]butanoic acid

C17H25NO3 — CID 119173353

IUPAC4-[(2-ethyl-2-phenylbutanoyl)-methylamino]butanoic acid
SMILESCCC(CC)(C(=O)N(C)CCCC(=O)O)c1ccccc1
InChIInChI=1S/C17H25NO3/c1-4-17(5-2,14-10-7-6-8-11-14)16(21)18(3)13-9-12-15(19)20/h6-8,10-11H,4-5,9,12-13H2,1-3H3,(H,19,20)
InChIKeyGBXNPEZCQJDFCI-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.07
Rot. Bonds8

About 4-[(2-ethyl-2-phenylbutanoyl)-methylamino]butanoic acid

4-[(2-ethyl-2-phenylbutanoyl)-methylamino]butanoic acid (PubChem CID 119173353) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 4-[(2-ethyl-2-phenylbutanoyl)-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(2-ethyl-2-phenylbutanoyl)-methylamino]butanoic acid
PubChem CID119173353
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name4-[(2-ethyl-2-phenylbutanoyl)-methylamino]butanoic acid
SMILESCCC(CC)(C(=O)N(C)CCCC(=O)O)c1ccccc1
InChIInChI=1S/C17H25NO3/c1-4-17(5-2,14-10-7-6-8-11-14)16(21)18(3)13-9-12-15(19)20/h6-8,10-11H,4-5,9,12-13H2,1-3H3,(H,19,20)
InChIKeyGBXNPEZCQJDFCI-UHFFFAOYSA-N
XLogP3.07
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-ethyl-2-phenyldecanedioic acid
CID 159619008
4-[[ethyl(phenyl)carbamoyl]-methylamino]butanoic acid
CID 43329801
2-[[2-(4-chlorophenyl)-2-ethylbutanoyl]-methylamino]acetic acid
CID 119172027
4-(N-ethylanilino)butanoic acid
CID 11390560
4-[[3-(2-methoxyphenyl)-2,2-dimethylpropanoyl]-methylamino]butanoic acid
CID 119173438
4-[(2-chlorobenzoyl)-methylamino]butanoic acid
CID 43090074
4-ethyl-4-phenylhexan-3-one
CID 63083231
2-butyl-2-phenylpentanedioic acid
CID 67892428
4-[methyl(2-phenylpentanoyl)amino]butanoic acid
CID 119172838
4-[[2-(2-ethoxyphenoxy)acetyl]-methylamino]butanoic acid
CID 43092346
2-ethyl-1,2-diphenylbutan-1-one
CID 21330983
4-[methyl-[2-(phenylcarbamoylamino)acetyl]amino]butanoic acid
CID 43359989

Frequently Asked Questions

What is the IUPAC name of 4-[(2-ethyl-2-phenylbutanoyl)-methylamino]butanoic acid?
The IUPAC name of 4-[(2-ethyl-2-phenylbutanoyl)-methylamino]butanoic acid (CID 119173353) is 4-[(2-ethyl-2-phenylbutanoyl)-methylamino]butanoic acid.
What is the SMILES notation for 4-[(2-ethyl-2-phenylbutanoyl)-methylamino]butanoic acid?
The canonical SMILES for 4-[(2-ethyl-2-phenylbutanoyl)-methylamino]butanoic acid is CCC(CC)(C(=O)N(C)CCCC(=O)O)c1ccccc1.
What is the InChIKey of 4-[(2-ethyl-2-phenylbutanoyl)-methylamino]butanoic acid?
The InChIKey is GBXNPEZCQJDFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-4-17(5-2,14-10-7-6-8-11-14)16(21)18(3)13-9-12-15(19)20/h6-8,10-11H,4-5,9,12-13H2,1-3H3,(H,19,20).
What are the key properties of 4-[(2-ethyl-2-phenylbutanoyl)-methylamino]butanoic acid?
4-[(2-ethyl-2-phenylbutanoyl)-methylamino]butanoic acid has a molecular weight of 291.39 g/mol, XLogP of 3.07, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-ethyl-2-phenylbutanoyl)-methylamino]butanoic acid is sourced from PubChem (CID 119173353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).