methyl 3-amino-4-(2,3,6-trimethylphenoxy)butanoate

C14H21NO3 — CID 116821296

IUPACmethyl 3-amino-4-(2,3,6-trimethylphenoxy)butanoate
SMILESCOC(=O)CC(N)COc1c(C)ccc(C)c1C
InChIInChI=1S/C14H21NO3/c1-9-5-6-10(2)14(11(9)3)18-8-12(15)7-13(16)17-4/h5-6,12H,7-8,15H2,1-4H3
InChIKeyCZCXBHXPOWUQOK-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.88
Rot. Bonds5

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

methyl 3-amino-4-(2,3,6-trimethylphenoxy)butanoate (PubChem CID 116821296) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is methyl 3-amino-4-(2,3,6-trimethylphenoxy)butanoate.

Molecular Properties

Compound Namemethyl 3-amino-4-(2,3,6-trimethylphenoxy)butanoate
PubChem CID116821296
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Namemethyl 3-amino-4-(2,3,6-trimethylphenoxy)butanoate
SMILESCOC(=O)CC(N)COc1c(C)ccc(C)c1C
InChIInChI=1S/C14H21NO3/c1-9-5-6-10(2)14(11(9)3)18-8-12(15)7-13(16)17-4/h5-6,12H,7-8,15H2,1-4H3
InChIKeyCZCXBHXPOWUQOK-UHFFFAOYSA-N
XLogP1.88
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (3S)-3-amino-3-(4-methylnaphthalen-1-yl)propanoate
CID 171242625
methyl 3-amino-4-(2-ethylphenoxy)butanoate
CID 116821280
methyl (3S)-3-amino-4-methoxybutanoate
CID 53259996
2,2-dimethyl-3-(2,3,6-trimethylphenoxy)propanamide
CID 82041366
acetic acid;methyl (3S)-3-amino-4-methoxybutanoate
CID 53259995
methyl 3-amino-4-propan-2-yloxybutanoate
CID 116821262
methyl 3-amino-4-ethoxybutanoate
CID 116821263
3-methyl-1-(2,3,6-trimethylphenoxy)butan-2-one
CID 79395306
methyl (3S)-3-amino-4-phenylmethoxybutanoate;hydrochloride
CID 67998622
methyl (3S)-3-amino-3-(2,3-difluoro-4-methylphenyl)propanoate
CID 171243019
methyl (3R)-3-amino-3-(2,3-difluoro-4-methylphenyl)propanoate
CID 171249752
2-methyl-N-[2-(2,3,6-trimethylphenoxy)ethyl]propanamide
CID 113101086

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-(2,3,6-trimethylphenoxy)butanoate?
The IUPAC name of methyl 3-amino-4-(2,3,6-trimethylphenoxy)butanoate (CID 116821296) is methyl 3-amino-4-(2,3,6-trimethylphenoxy)butanoate.
What is the SMILES notation for methyl 3-amino-4-(2,3,6-trimethylphenoxy)butanoate?
The canonical SMILES for methyl 3-amino-4-(2,3,6-trimethylphenoxy)butanoate is COC(=O)CC(N)COc1c(C)ccc(C)c1C.
What is the InChIKey of methyl 3-amino-4-(2,3,6-trimethylphenoxy)butanoate?
The InChIKey is CZCXBHXPOWUQOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-9-5-6-10(2)14(11(9)3)18-8-12(15)7-13(16)17-4/h5-6,12H,7-8,15H2,1-4H3.
What are the key properties of methyl 3-amino-4-(2,3,6-trimethylphenoxy)butanoate?
methyl 3-amino-4-(2,3,6-trimethylphenoxy)butanoate has a molecular weight of 251.33 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-(2,3,6-trimethylphenoxy)butanoate is sourced from PubChem (CID 116821296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).