methyl 2-amino-4-(2,5-dimethylphenoxy)butanoate

C13H19NO3 — CID 63040839

IUPACmethyl 2-amino-4-(2,5-dimethylphenoxy)butanoate
SMILESCOC(=O)C(N)CCOc1cc(C)ccc1C
InChIInChI=1S/C13H19NO3/c1-9-4-5-10(2)12(8-9)17-7-6-11(14)13(15)16-3/h4-5,8,11H,6-7,14H2,1-3H3
InChIKeyMHYRVNDBMCZTJA-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.57
Rot. Bonds5

About methyl 2-amino-4-(2,5-dimethylphenoxy)butanoate

methyl 2-amino-4-(2,5-dimethylphenoxy)butanoate (PubChem CID 63040839) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is methyl 2-amino-4-(2,5-dimethylphenoxy)butanoate.

Molecular Properties

Compound Namemethyl 2-amino-4-(2,5-dimethylphenoxy)butanoate
PubChem CID63040839
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Namemethyl 2-amino-4-(2,5-dimethylphenoxy)butanoate
SMILESCOC(=O)C(N)CCOc1cc(C)ccc1C
InChIInChI=1S/C13H19NO3/c1-9-4-5-10(2)12(8-9)17-7-6-11(14)13(15)16-3/h4-5,8,11H,6-7,14H2,1-3H3
InChIKeyMHYRVNDBMCZTJA-UHFFFAOYSA-N
XLogP1.57
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-amino-4-(2-fluoro-3-methylphenoxy)butanoate
CID 107660515
methyl 2-amino-4-(3,5-dimethylphenoxy)butanoate
CID 63041209
ethyl 4-(2,5-dimethylphenoxy)-2-(propylamino)butanoate
CID 63040489
methyl 2-amino-4-(2,5-difluorophenoxy)butanoate
CID 63273139
methyl 2-amino-4-(3-methyl-2-nitrophenoxy)butanoate
CID 55143183
methyl 4-(2,4-dimethylphenoxy)-2-(propan-2-ylamino)butanoate
CID 63039713
N-[2-(2,5-dimethylphenoxy)ethyl]acetamide
CID 5298522
(2S)-5-(2,5-dimethylphenoxy)-2-methylpentanoic acid
CID 92849810
1-[2-(2,5-dimethylphenoxy)ethyl]-3-(3-methylbutyl)urea
CID 112973500
ethyl (2R)-5-(2,5-dimethylphenoxy)-2-ethylpentanoate
CID 101154521
methyl 2-(2,5-dimethylphenoxy)acetate
CID 729953
N-[2-(2,5-dimethylphenoxy)ethyl]-2-methoxyethanamine;oxalic acid
CID 2865464

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-(2,5-dimethylphenoxy)butanoate?
The IUPAC name of methyl 2-amino-4-(2,5-dimethylphenoxy)butanoate (CID 63040839) is methyl 2-amino-4-(2,5-dimethylphenoxy)butanoate.
What is the SMILES notation for methyl 2-amino-4-(2,5-dimethylphenoxy)butanoate?
The canonical SMILES for methyl 2-amino-4-(2,5-dimethylphenoxy)butanoate is COC(=O)C(N)CCOc1cc(C)ccc1C.
What is the InChIKey of methyl 2-amino-4-(2,5-dimethylphenoxy)butanoate?
The InChIKey is MHYRVNDBMCZTJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-9-4-5-10(2)12(8-9)17-7-6-11(14)13(15)16-3/h4-5,8,11H,6-7,14H2,1-3H3.
What are the key properties of methyl 2-amino-4-(2,5-dimethylphenoxy)butanoate?
methyl 2-amino-4-(2,5-dimethylphenoxy)butanoate has a molecular weight of 237.30 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-(2,5-dimethylphenoxy)butanoate is sourced from PubChem (CID 63040839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).