4-hydroxy-4-(4-methylphenyl)-3-(propylamino)butanoic acid

C14H21NO3 — CID 82347436

IUPAC4-hydroxy-4-(4-methylphenyl)-3-(propylamino)butanoic acid
SMILESCCCNC(CC(=O)O)C(O)c1ccc(C)cc1
InChIInChI=1S/C14H21NO3/c1-3-8-15-12(9-13(16)17)14(18)11-6-4-10(2)5-7-11/h4-7,12,14-15,18H,3,8-9H2,1-2H3,(H,16,17)
InChIKeyCOZYKJDTPWEBJU-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.87
Rot. Bonds7

About 4-hydroxy-4-(4-methylphenyl)-3-(propylamino)butanoic acid

4-hydroxy-4-(4-methylphenyl)-3-(propylamino)butanoic acid (PubChem CID 82347436) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 4-hydroxy-4-(4-methylphenyl)-3-(propylamino)butanoic acid.

Molecular Properties

Compound Name4-hydroxy-4-(4-methylphenyl)-3-(propylamino)butanoic acid
PubChem CID82347436
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name4-hydroxy-4-(4-methylphenyl)-3-(propylamino)butanoic acid
SMILESCCCNC(CC(=O)O)C(O)c1ccc(C)cc1
InChIInChI=1S/C14H21NO3/c1-3-8-15-12(9-13(16)17)14(18)11-6-4-10(2)5-7-11/h4-7,12,14-15,18H,3,8-9H2,1-2H3,(H,16,17)
InChIKeyCOZYKJDTPWEBJU-UHFFFAOYSA-N
XLogP1.87
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-(ethylamino)-4-hydroxy-4-(4-methylphenyl)butanoic acid
CID 82347443
4-(4-fluorophenyl)-4-hydroxy-3-(propylamino)butanoic acid
CID 82347951
4-hydroxy-3-(2-hydroxypropylamino)-4-(4-methylphenyl)butanoic acid
CID 82347440
3-(butylamino)-4-(3,4-dimethylphenyl)-4-hydroxybutanoic acid
CID 82347592
4-[[1-hydroxy-1-(4-methylphenyl)butan-2-yl]amino]butanoic acid
CID 82312389
1-(4-methylphenyl)-2-(propylamino)propan-1-ol
CID 82312296
4-hydroxy-3-(2-hydroxyethylamino)-4-phenylbutanoic acid
CID 82347220
4-hydroxy-4-(2-oxo-1,3-dihydroindol-5-yl)-3-(propylamino)butanoic acid
CID 82349920
3-(cyclohexylamino)-4-hydroxy-4-(4-methylphenyl)butanoic acid
CID 82347449
methyl 4-(4-ethoxyphenyl)-4-hydroxy-3-(propylamino)butanoate
CID 82348433
methyl 4-hydroxy-3-(3-methoxypropylamino)-4-(4-methylphenyl)butanoate
CID 82347489
4-hydroxy-4-(4-methoxyphenyl)-3-(3-methoxypropylamino)butanoic acid
CID 82348304

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-(4-methylphenyl)-3-(propylamino)butanoic acid?
The IUPAC name of 4-hydroxy-4-(4-methylphenyl)-3-(propylamino)butanoic acid (CID 82347436) is 4-hydroxy-4-(4-methylphenyl)-3-(propylamino)butanoic acid.
What is the SMILES notation for 4-hydroxy-4-(4-methylphenyl)-3-(propylamino)butanoic acid?
The canonical SMILES for 4-hydroxy-4-(4-methylphenyl)-3-(propylamino)butanoic acid is CCCNC(CC(=O)O)C(O)c1ccc(C)cc1.
What is the InChIKey of 4-hydroxy-4-(4-methylphenyl)-3-(propylamino)butanoic acid?
The InChIKey is COZYKJDTPWEBJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-3-8-15-12(9-13(16)17)14(18)11-6-4-10(2)5-7-11/h4-7,12,14-15,18H,3,8-9H2,1-2H3,(H,16,17).
What are the key properties of 4-hydroxy-4-(4-methylphenyl)-3-(propylamino)butanoic acid?
4-hydroxy-4-(4-methylphenyl)-3-(propylamino)butanoic acid has a molecular weight of 251.33 g/mol, XLogP of 1.87, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-(4-methylphenyl)-3-(propylamino)butanoic acid is sourced from PubChem (CID 82347436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).