methyl 3-amino-4-hydroxy-4-(2,4,6-trimethylphenyl)butanoate

C14H21NO3 — CID 82348930

IUPACmethyl 3-amino-4-hydroxy-4-(2,4,6-trimethylphenyl)butanoate
SMILESCOC(=O)CC(N)C(O)c1c(C)cc(C)cc1C
InChIInChI=1S/C14H21NO3/c1-8-5-9(2)13(10(3)6-8)14(17)11(15)7-12(16)18-4/h5-6,11,14,17H,7,15H2,1-4H3
InChIKeyIVISZFMIUULJMB-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.54
Rot. Bonds4

About methyl 3-amino-4-hydroxy-4-(2,4,6-trimethylphenyl)butanoate

methyl 3-amino-4-hydroxy-4-(2,4,6-trimethylphenyl)butanoate (PubChem CID 82348930) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is methyl 3-amino-4-hydroxy-4-(2,4,6-trimethylphenyl)butanoate.

Molecular Properties

Compound Namemethyl 3-amino-4-hydroxy-4-(2,4,6-trimethylphenyl)butanoate
PubChem CID82348930
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Namemethyl 3-amino-4-hydroxy-4-(2,4,6-trimethylphenyl)butanoate
SMILESCOC(=O)CC(N)C(O)c1c(C)cc(C)cc1C
InChIInChI=1S/C14H21NO3/c1-8-5-9(2)13(10(3)6-8)14(17)11(15)7-12(16)18-4/h5-6,11,14,17H,7,15H2,1-4H3
InChIKeyIVISZFMIUULJMB-UHFFFAOYSA-N
XLogP1.54
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(2,4,6-trimethylphenyl)hexanoate
CID 112508703
methyl 4-amino-4-(2,4,6-trimethylphenyl)butanoate
CID 60862319
methyl 4-(4-fluoro-2,6-dimethylphenyl)-3,4-dihydroxybutanoate
CID 171895424
2,4-diamino-1-(2,4,6-trimethylphenyl)butan-1-ol
CID 83928218
methyl (3R)-3-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoate
CID 171245774
2-amino-4-(methylamino)-1-(2,4,6-trimethylphenyl)butan-1-ol
CID 83928223
methyl (3R)-3-amino-3-(2,4-dimethylphenyl)propanoate
CID 7256494
methyl (3R)-3-amino-3-(2,6-dimethoxy-4-methylphenyl)propanoate;hydrochloride
CID 171251668
methyl 3-amino-4-hydroxy-4-(4-methoxyphenyl)butanoate
CID 82348360
methyl 3-amino-4-(4-chlorophenyl)-4-hydroxybutanoate
CID 82347914
methyl 3-amino-4-(3,4-dimethoxyphenyl)-4-hydroxybutanoate
CID 82348525
dimethyl 2-(2,4,6-trimethylphenyl)propanedioate
CID 2786932

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-hydroxy-4-(2,4,6-trimethylphenyl)butanoate?
The IUPAC name of methyl 3-amino-4-hydroxy-4-(2,4,6-trimethylphenyl)butanoate (CID 82348930) is methyl 3-amino-4-hydroxy-4-(2,4,6-trimethylphenyl)butanoate.
What is the SMILES notation for methyl 3-amino-4-hydroxy-4-(2,4,6-trimethylphenyl)butanoate?
The canonical SMILES for methyl 3-amino-4-hydroxy-4-(2,4,6-trimethylphenyl)butanoate is COC(=O)CC(N)C(O)c1c(C)cc(C)cc1C.
What is the InChIKey of methyl 3-amino-4-hydroxy-4-(2,4,6-trimethylphenyl)butanoate?
The InChIKey is IVISZFMIUULJMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-8-5-9(2)13(10(3)6-8)14(17)11(15)7-12(16)18-4/h5-6,11,14,17H,7,15H2,1-4H3.
What are the key properties of methyl 3-amino-4-hydroxy-4-(2,4,6-trimethylphenyl)butanoate?
methyl 3-amino-4-hydroxy-4-(2,4,6-trimethylphenyl)butanoate has a molecular weight of 251.33 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-hydroxy-4-(2,4,6-trimethylphenyl)butanoate is sourced from PubChem (CID 82348930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).