4-[3-(4-ethylphenyl)propanoylamino]-3-hydroxy-3-methylbutanoic acid

C16H23NO4 — CID 66002697

IUPAC4-[3-(4-ethylphenyl)propanoylamino]-3-hydroxy-3-methylbutanoic acid
SMILESCCc1ccc(CCC(=O)NCC(C)(O)CC(=O)O)cc1
InChIInChI=1S/C16H23NO4/c1-3-12-4-6-13(7-5-12)8-9-14(18)17-11-16(2,21)10-15(19)20/h4-7,21H,3,8-11H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyAOMIKLFLWRYPAE-UHFFFAOYSA-N
MW293.36 g/mol
LogP1.52
Rot. Bonds8

About 4-[3-(4-ethylphenyl)propanoylamino]-3-hydroxy-3-methylbutanoic acid

4-[3-(4-ethylphenyl)propanoylamino]-3-hydroxy-3-methylbutanoic acid (PubChem CID 66002697) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 4-[3-(4-ethylphenyl)propanoylamino]-3-hydroxy-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[3-(4-ethylphenyl)propanoylamino]-3-hydroxy-3-methylbutanoic acid
PubChem CID66002697
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name4-[3-(4-ethylphenyl)propanoylamino]-3-hydroxy-3-methylbutanoic acid
SMILESCCc1ccc(CCC(=O)NCC(C)(O)CC(=O)O)cc1
InChIInChI=1S/C16H23NO4/c1-3-12-4-6-13(7-5-12)8-9-14(18)17-11-16(2,21)10-15(19)20/h4-7,21H,3,8-11H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyAOMIKLFLWRYPAE-UHFFFAOYSA-N
XLogP1.52
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-hydroxy-3-methyl-4-(3-phenylpropanoylamino)butanoic acid
CID 66001727
N-(3-amino-2,2-dimethylpropyl)-3-(4-ethylphenyl)propanamide
CID 115271070
3-(4-ethylphenyl)-N-(4-hydroxy-2,2-dimethylbutyl)propanamide
CID 103772275
3-hydroxy-3-methyl-4-[[2-(4-methylphenyl)acetyl]amino]butanoic acid
CID 66000943
N-(2,3-dihydroxy-2-methylpropyl)-3-(4-methylphenyl)propanamide
CID 66171129
4-[[2-(4-chlorophenyl)acetyl]amino]-3-hydroxy-3-methylbutanoic acid
CID 66001714
3-hydroxy-3-methyl-4-(2-phenylethylcarbamoylamino)butanoic acid
CID 66002791
3-hydroxy-3-methyl-4-[[2-(2-phenylethylsulfanyl)acetyl]amino]butanoic acid
CID 66001112
3-hydroxy-4-[[2-(4-methoxyphenyl)acetyl]amino]-3-methylbutanoic acid
CID 66001117
3-hydroxy-3-methyl-4-(3-phenylpropylcarbamoylamino)butanoic acid
CID 66001412
3-(3,4-difluorophenyl)-N-(2-hydroxy-2-methylbutyl)propanamide
CID 65114649
N-(2,2-dimethylpropyl)-3-phenylpropanamide
CID 100801997

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-ethylphenyl)propanoylamino]-3-hydroxy-3-methylbutanoic acid?
The IUPAC name of 4-[3-(4-ethylphenyl)propanoylamino]-3-hydroxy-3-methylbutanoic acid (CID 66002697) is 4-[3-(4-ethylphenyl)propanoylamino]-3-hydroxy-3-methylbutanoic acid.
What is the SMILES notation for 4-[3-(4-ethylphenyl)propanoylamino]-3-hydroxy-3-methylbutanoic acid?
The canonical SMILES for 4-[3-(4-ethylphenyl)propanoylamino]-3-hydroxy-3-methylbutanoic acid is CCc1ccc(CCC(=O)NCC(C)(O)CC(=O)O)cc1.
What is the InChIKey of 4-[3-(4-ethylphenyl)propanoylamino]-3-hydroxy-3-methylbutanoic acid?
The InChIKey is AOMIKLFLWRYPAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-3-12-4-6-13(7-5-12)8-9-14(18)17-11-16(2,21)10-15(19)20/h4-7,21H,3,8-11H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 4-[3-(4-ethylphenyl)propanoylamino]-3-hydroxy-3-methylbutanoic acid?
4-[3-(4-ethylphenyl)propanoylamino]-3-hydroxy-3-methylbutanoic acid has a molecular weight of 293.36 g/mol, XLogP of 1.52, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-ethylphenyl)propanoylamino]-3-hydroxy-3-methylbutanoic acid is sourced from PubChem (CID 66002697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).