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

C17H25NO3 — CID 82347449

IUPAC3-(cyclohexylamino)-4-hydroxy-4-(4-methylphenyl)butanoic acid
SMILESCc1ccc(C(O)C(CC(=O)O)NC2CCCCC2)cc1
InChIInChI=1S/C17H25NO3/c1-12-7-9-13(10-8-12)17(21)15(11-16(19)20)18-14-5-3-2-4-6-14/h7-10,14-15,17-18,21H,2-6,11H2,1H3,(H,19,20)
InChIKeyNWWNQHNISXNGIS-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.79
Rot. Bonds6

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

3-(cyclohexylamino)-4-hydroxy-4-(4-methylphenyl)butanoic acid (PubChem CID 82347449) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 3-(cyclohexylamino)-4-hydroxy-4-(4-methylphenyl)butanoic acid.

Molecular Properties

Compound Name3-(cyclohexylamino)-4-hydroxy-4-(4-methylphenyl)butanoic acid
PubChem CID82347449
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name3-(cyclohexylamino)-4-hydroxy-4-(4-methylphenyl)butanoic acid
SMILESCc1ccc(C(O)C(CC(=O)O)NC2CCCCC2)cc1
InChIInChI=1S/C17H25NO3/c1-12-7-9-13(10-8-12)17(21)15(11-16(19)20)18-14-5-3-2-4-6-14/h7-10,14-15,17-18,21H,2-6,11H2,1H3,(H,19,20)
InChIKeyNWWNQHNISXNGIS-UHFFFAOYSA-N
XLogP2.79
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-(cyclohexylamino)-4-(4-methylphenyl)-4-oxobutanoic acid
CID 82322304
3-(ethylamino)-4-hydroxy-4-(4-methylphenyl)butanoic acid
CID 82347443
2-(cyclohexylamino)-1-phenylbutan-1-ol
CID 82312145
3-cyclopentyl-3-(4-methylphenyl)propanoic acid
CID 19938398
3-(cyclopropylamino)-4-(2,3-dihydro-1H-inden-5-yl)-4-hydroxybutanoic acid
CID 82348854
4-hydroxy-3-(2-hydroxypropylamino)-4-(4-methylphenyl)butanoic acid
CID 82347440
4-hydroxy-4-(4-methylphenyl)-3-(propylamino)butanoic acid
CID 82347436
[4-[2-(cyclopentylamino)-1-hydroxybutyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 13080825
[4-[2-(cyclohexylamino)-1-hydroxypentyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 70553079
[4-[2-(cyclopentylamino)-1-hydroxybutyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;hydrochloride
CID 70552294
3-(cyclohexylamino)-3-phenylpropanoic acid
CID 82931876
3-(cyclohexylamino)-4-(2,5-dimethylphenyl)butanoic acid
CID 82351068

Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexylamino)-4-hydroxy-4-(4-methylphenyl)butanoic acid?
The IUPAC name of 3-(cyclohexylamino)-4-hydroxy-4-(4-methylphenyl)butanoic acid (CID 82347449) is 3-(cyclohexylamino)-4-hydroxy-4-(4-methylphenyl)butanoic acid.
What is the SMILES notation for 3-(cyclohexylamino)-4-hydroxy-4-(4-methylphenyl)butanoic acid?
The canonical SMILES for 3-(cyclohexylamino)-4-hydroxy-4-(4-methylphenyl)butanoic acid is Cc1ccc(C(O)C(CC(=O)O)NC2CCCCC2)cc1.
What is the InChIKey of 3-(cyclohexylamino)-4-hydroxy-4-(4-methylphenyl)butanoic acid?
The InChIKey is NWWNQHNISXNGIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-12-7-9-13(10-8-12)17(21)15(11-16(19)20)18-14-5-3-2-4-6-14/h7-10,14-15,17-18,21H,2-6,11H2,1H3,(H,19,20).
What are the key properties of 3-(cyclohexylamino)-4-hydroxy-4-(4-methylphenyl)butanoic acid?
3-(cyclohexylamino)-4-hydroxy-4-(4-methylphenyl)butanoic acid has a molecular weight of 291.39 g/mol, XLogP of 2.79, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylamino)-4-hydroxy-4-(4-methylphenyl)butanoic acid is sourced from PubChem (CID 82347449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).