3-(butylamino)-4-(3,4-dimethylphenyl)-4-hydroxybutanoic acid

C16H25NO3 — CID 82347592

IUPAC3-(butylamino)-4-(3,4-dimethylphenyl)-4-hydroxybutanoic acid
SMILESCCCCNC(CC(=O)O)C(O)c1ccc(C)c(C)c1
InChIInChI=1S/C16H25NO3/c1-4-5-8-17-14(10-15(18)19)16(20)13-7-6-11(2)12(3)9-13/h6-7,9,14,16-17,20H,4-5,8,10H2,1-3H3,(H,18,19)
InChIKeySPARGKRGAQRNOR-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.57
Rot. Bonds8

About 3-(butylamino)-4-(3,4-dimethylphenyl)-4-hydroxybutanoic acid

3-(butylamino)-4-(3,4-dimethylphenyl)-4-hydroxybutanoic acid (PubChem CID 82347592) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is 3-(butylamino)-4-(3,4-dimethylphenyl)-4-hydroxybutanoic acid.

Molecular Properties

Compound Name3-(butylamino)-4-(3,4-dimethylphenyl)-4-hydroxybutanoic acid
PubChem CID82347592
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name3-(butylamino)-4-(3,4-dimethylphenyl)-4-hydroxybutanoic acid
SMILESCCCCNC(CC(=O)O)C(O)c1ccc(C)c(C)c1
InChIInChI=1S/C16H25NO3/c1-4-5-8-17-14(10-15(18)19)16(20)13-7-6-11(2)12(3)9-13/h6-7,9,14,16-17,20H,4-5,8,10H2,1-3H3,(H,18,19)
InChIKeySPARGKRGAQRNOR-UHFFFAOYSA-N
XLogP2.57
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[[1-(3,4-dimethylphenyl)-1-hydroxybutan-2-yl]amino]butanoic acid
CID 82312568
4-hydroxy-4-(4-methylphenyl)-3-(propylamino)butanoic acid
CID 82347436
4-hydroxy-3-(2-hydroxyethylamino)-4-(4-methyl-3-nitrophenyl)butanoic acid
CID 82349514
4-(4-fluorophenyl)-4-hydroxy-3-(propylamino)butanoic acid
CID 82347951
3-(ethylamino)-4-hydroxy-4-(4-methylphenyl)butanoic acid
CID 82347443
1-(4-fluoro-3-methylphenyl)-2-(hexylamino)butan-1-ol
CID 82315089
4-(4-fluoro-3-methylphenyl)-4-hydroxy-3-(prop-2-enylamino)butanoic acid
CID 82348964
4-hydroxy-4-(2-oxo-1,3-dihydroindol-5-yl)-3-(propylamino)butanoic acid
CID 82349920
4-hydroxy-4-(4-methoxyphenyl)-3-(3-methoxypropylamino)butanoic acid
CID 82348304
(3R)-3-(3,4-dimethylphenyl)butanoic acid
CID 42073243
methyl 3-(butylamino)-4-(2,5-dimethylphenyl)-4-hydroxybutanoate
CID 82349613
3-(3,4-dimethylphenyl)-3-(methylamino)propanoic acid
CID 65236773

Frequently Asked Questions

What is the IUPAC name of 3-(butylamino)-4-(3,4-dimethylphenyl)-4-hydroxybutanoic acid?
The IUPAC name of 3-(butylamino)-4-(3,4-dimethylphenyl)-4-hydroxybutanoic acid (CID 82347592) is 3-(butylamino)-4-(3,4-dimethylphenyl)-4-hydroxybutanoic acid.
What is the SMILES notation for 3-(butylamino)-4-(3,4-dimethylphenyl)-4-hydroxybutanoic acid?
The canonical SMILES for 3-(butylamino)-4-(3,4-dimethylphenyl)-4-hydroxybutanoic acid is CCCCNC(CC(=O)O)C(O)c1ccc(C)c(C)c1.
What is the InChIKey of 3-(butylamino)-4-(3,4-dimethylphenyl)-4-hydroxybutanoic acid?
The InChIKey is SPARGKRGAQRNOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-4-5-8-17-14(10-15(18)19)16(20)13-7-6-11(2)12(3)9-13/h6-7,9,14,16-17,20H,4-5,8,10H2,1-3H3,(H,18,19).
What are the key properties of 3-(butylamino)-4-(3,4-dimethylphenyl)-4-hydroxybutanoic acid?
3-(butylamino)-4-(3,4-dimethylphenyl)-4-hydroxybutanoic acid has a molecular weight of 279.38 g/mol, XLogP of 2.57, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butylamino)-4-(3,4-dimethylphenyl)-4-hydroxybutanoic acid is sourced from PubChem (CID 82347592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).