4-[[1-hydroxy-1-(4-methylphenyl)butan-2-yl]amino]butanoic acid

C15H23NO3 — CID 82312389

IUPAC4-[[1-hydroxy-1-(4-methylphenyl)butan-2-yl]amino]butanoic acid
SMILESCCC(NCCCC(=O)O)C(O)c1ccc(C)cc1
InChIInChI=1S/C15H23NO3/c1-3-13(16-10-4-5-14(17)18)15(19)12-8-6-11(2)7-9-12/h6-9,13,15-16,19H,3-5,10H2,1-2H3,(H,17,18)
InChIKeyCADVAHPQQSTXEB-UHFFFAOYSA-N
MW265.35 g/mol
LogP2.26
Rot. Bonds8

About 4-[[1-hydroxy-1-(4-methylphenyl)butan-2-yl]amino]butanoic acid

4-[[1-hydroxy-1-(4-methylphenyl)butan-2-yl]amino]butanoic acid (PubChem CID 82312389) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is 4-[[1-hydroxy-1-(4-methylphenyl)butan-2-yl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[1-hydroxy-1-(4-methylphenyl)butan-2-yl]amino]butanoic acid
PubChem CID82312389
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Name4-[[1-hydroxy-1-(4-methylphenyl)butan-2-yl]amino]butanoic acid
SMILESCCC(NCCCC(=O)O)C(O)c1ccc(C)cc1
InChIInChI=1S/C15H23NO3/c1-3-13(16-10-4-5-14(17)18)15(19)12-8-6-11(2)7-9-12/h6-9,13,15-16,19H,3-5,10H2,1-2H3,(H,17,18)
InChIKeyCADVAHPQQSTXEB-UHFFFAOYSA-N
XLogP2.26
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 52.26
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-[(1-hydroxy-1-thiophen-2-ylbutan-2-yl)amino]butanoic acid
CID 82314515
2-[2-(diethylamino)ethylamino]-1-(4-methylphenyl)butan-1-ol
CID 82312387
3-(ethylamino)-4-hydroxy-4-(4-methylphenyl)butanoic acid
CID 82347443
4-(2-methylpentan-3-ylamino)butanoic acid
CID 60782798
methyl 5-hydroxy-4-(3-hydroxypropylamino)-5-(4-methylphenyl)pentanoate
CID 82347572
4-[[1-(4-methylphenyl)-1-oxopropan-2-yl]amino]butanoic acid
CID 82100127
1-[5-[[(1R,2R)-1,3-dihydroxy-1-(4-methylphenyl)propan-2-yl]amino]pentyl]-3-methylurea;propane
CID 158892759
methyl 4-hydroxy-3-(3-methoxypropylamino)-4-(4-methylphenyl)butanoate
CID 82347489
4-[[1-(4-ethoxyphenyl)-1-hydroxypropan-2-yl]amino]butanoic acid
CID 82314024
4-[(1-hydroxy-3-methyl-1-phenylbutan-2-yl)amino]butanoic acid
CID 82312226

Frequently Asked Questions

What is the IUPAC name of 4-[[1-hydroxy-1-(4-methylphenyl)butan-2-yl]amino]butanoic acid?
The IUPAC name of 4-[[1-hydroxy-1-(4-methylphenyl)butan-2-yl]amino]butanoic acid (CID 82312389) is 4-[[1-hydroxy-1-(4-methylphenyl)butan-2-yl]amino]butanoic acid.
What is the SMILES notation for 4-[[1-hydroxy-1-(4-methylphenyl)butan-2-yl]amino]butanoic acid?
The canonical SMILES for 4-[[1-hydroxy-1-(4-methylphenyl)butan-2-yl]amino]butanoic acid is CCC(NCCCC(=O)O)C(O)c1ccc(C)cc1.
What is the InChIKey of 4-[[1-hydroxy-1-(4-methylphenyl)butan-2-yl]amino]butanoic acid?
The InChIKey is CADVAHPQQSTXEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3/c1-3-13(16-10-4-5-14(17)18)15(19)12-8-6-11(2)7-9-12/h6-9,13,15-16,19H,3-5,10H2,1-2H3,(H,17,18).
What are the key properties of 4-[[1-hydroxy-1-(4-methylphenyl)butan-2-yl]amino]butanoic acid?
4-[[1-hydroxy-1-(4-methylphenyl)butan-2-yl]amino]butanoic acid has a molecular weight of 265.35 g/mol, XLogP of 2.26, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-hydroxy-1-(4-methylphenyl)butan-2-yl]amino]butanoic acid is sourced from PubChem (CID 82312389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).