4-amino-4-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)butanoic acid

C15H23NO4 — CID 117451567

IUPAC4-amino-4-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)butanoic acid
SMILESCOc1cc(C(N)CCC(=O)O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C15H23NO4/c1-15(2,3)11-8-9(20-4)7-10(14(11)19)12(16)5-6-13(17)18/h7-8,12,19H,5-6,16H2,1-4H3,(H,17,18)
InChIKeyOQBNVLKQVMCOLC-UHFFFAOYSA-N
MW281.35 g/mol
LogP2.56
Rot. Bonds5

About 4-amino-4-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)butanoic acid

4-amino-4-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)butanoic acid (PubChem CID 117451567) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is 4-amino-4-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)butanoic acid.

Molecular Properties

Compound Name4-amino-4-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)butanoic acid
PubChem CID117451567
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name4-amino-4-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)butanoic acid
SMILESCOc1cc(C(N)CCC(=O)O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C15H23NO4/c1-15(2,3)11-8-9(20-4)7-10(14(11)19)12(16)5-6-13(17)18/h7-8,12,19H,5-6,16H2,1-4H3,(H,17,18)
InChIKeyOQBNVLKQVMCOLC-UHFFFAOYSA-N
XLogP2.56
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

4-amino-4-(4-tert-butyl-5-hydroxy-2-methoxyphenyl)butanoic acid
CID 117451566
4-amino-4-[4-methoxy-2-(trifluoromethyl)phenyl]butanoic acid
CID 117443816
4-amino-4-(2-fluoro-5-methoxy-3-methylphenyl)butanoic acid
CID 84800902
2-(2-amino-1-hydroxyethyl)-6-tert-butyl-4-methoxyphenol
CID 117351397
3-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)-3-cyclopropylpropanoic acid
CID 117472174
4-amino-4-(2-hydroxy-3-methoxy-4,5-dimethylphenyl)butanoic acid
CID 117385792
4-amino-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)butanoic acid
CID 117417725
2-(1-amino-3-hydroxypropyl)-4-methoxy-6-(trifluoromethyl)phenol
CID 84807568
(4S)-4-amino-4-(2,4,6-trimethoxyphenyl)butanoic acid
CID 28744319
(4R)-4-amino-4-(2,4,6-trimethoxyphenyl)butanoic acid
CID 28744321
4-amino-4-(2,4,5-trimethoxyphenyl)butanoic acid
CID 115005610
2,6-ditert-butyl-4-methoxyphenol
CID 10269

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)butanoic acid?
The IUPAC name of 4-amino-4-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)butanoic acid (CID 117451567) is 4-amino-4-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)butanoic acid.
What is the SMILES notation for 4-amino-4-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)butanoic acid?
The canonical SMILES for 4-amino-4-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)butanoic acid is COc1cc(C(N)CCC(=O)O)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 4-amino-4-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)butanoic acid?
The InChIKey is OQBNVLKQVMCOLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4/c1-15(2,3)11-8-9(20-4)7-10(14(11)19)12(16)5-6-13(17)18/h7-8,12,19H,5-6,16H2,1-4H3,(H,17,18).
What are the key properties of 4-amino-4-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)butanoic acid?
4-amino-4-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)butanoic acid has a molecular weight of 281.35 g/mol, XLogP of 2.56, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)butanoic acid is sourced from PubChem (CID 117451567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).