4-amino-4-(4-hydroxy-2,6-dimethylphenyl)butanoic acid

C12H17NO3 — CID 84688291

IUPAC4-amino-4-(4-hydroxy-2,6-dimethylphenyl)butanoic acid
SMILESCc1cc(O)cc(C)c1C(N)CCC(=O)O
InChIInChI=1S/C12H17NO3/c1-7-5-9(14)6-8(2)12(7)10(13)3-4-11(15)16/h5-6,10,14H,3-4,13H2,1-2H3,(H,15,16)
InChIKeyQCMUVXHOBWUVPF-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.87
Rot. Bonds4

About 4-amino-4-(4-hydroxy-2,6-dimethylphenyl)butanoic acid

4-amino-4-(4-hydroxy-2,6-dimethylphenyl)butanoic acid (PubChem CID 84688291) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 4-amino-4-(4-hydroxy-2,6-dimethylphenyl)butanoic acid.

Molecular Properties

Compound Name4-amino-4-(4-hydroxy-2,6-dimethylphenyl)butanoic acid
PubChem CID84688291
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name4-amino-4-(4-hydroxy-2,6-dimethylphenyl)butanoic acid
SMILESCc1cc(O)cc(C)c1C(N)CCC(=O)O
InChIInChI=1S/C12H17NO3/c1-7-5-9(14)6-8(2)12(7)10(13)3-4-11(15)16/h5-6,10,14H,3-4,13H2,1-2H3,(H,15,16)
InChIKeyQCMUVXHOBWUVPF-UHFFFAOYSA-N
XLogP1.87
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(1R)-1-amino-4-hydroxybutyl]-3,5-dimethylphenol
CID 171198736
4-[(1R)-1,5-diaminopentyl]-3,5-dimethylphenol
CID 171198700
4-[(1R)-1-aminopentyl]-3,5-dimethylphenol;hydrochloride
CID 171198708
4-[(1S)-1,4-diaminobutyl]-3,5-dimethylphenol;hydrochloride
CID 171218216
4-amino-4-(2-fluoro-6-hydroxy-3-methylphenyl)butanoic acid
CID 84691028
4-amino-4-(3-chloro-5-fluoro-2-hydroxy-6-methylphenyl)butanoic acid
CID 117408962
4-[(1R)-1-amino-4,4,4-trifluorobutyl]-3,5-dimethylphenol;hydrochloride
CID 171198715
(2S)-2-amino-2-(4-hydroxy-2,6-dimethylphenyl)acetic acid
CID 14550068
methyl (3R)-3-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoate
CID 171245774
4-amino-4-(2-chloro-3-fluoro-5,6-dimethylphenyl)butanoic acid
CID 117403420
4-amino-4-(3-chloro-2-fluoro-5,6-dimethylphenyl)butanoic acid
CID 117403414
4-amino-4-(6-chloro-2,3-dimethylphenyl)butanoic acid
CID 84702865

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(4-hydroxy-2,6-dimethylphenyl)butanoic acid?
The IUPAC name of 4-amino-4-(4-hydroxy-2,6-dimethylphenyl)butanoic acid (CID 84688291) is 4-amino-4-(4-hydroxy-2,6-dimethylphenyl)butanoic acid.
What is the SMILES notation for 4-amino-4-(4-hydroxy-2,6-dimethylphenyl)butanoic acid?
The canonical SMILES for 4-amino-4-(4-hydroxy-2,6-dimethylphenyl)butanoic acid is Cc1cc(O)cc(C)c1C(N)CCC(=O)O.
What is the InChIKey of 4-amino-4-(4-hydroxy-2,6-dimethylphenyl)butanoic acid?
The InChIKey is QCMUVXHOBWUVPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-7-5-9(14)6-8(2)12(7)10(13)3-4-11(15)16/h5-6,10,14H,3-4,13H2,1-2H3,(H,15,16).
What are the key properties of 4-amino-4-(4-hydroxy-2,6-dimethylphenyl)butanoic acid?
4-amino-4-(4-hydroxy-2,6-dimethylphenyl)butanoic acid has a molecular weight of 223.27 g/mol, XLogP of 1.87, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(4-hydroxy-2,6-dimethylphenyl)butanoic acid is sourced from PubChem (CID 84688291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).