methyl 2-acetamido-3-(4-methylphenoxy)propanoate

C13H17NO4 — CID 65444167

IUPACmethyl 2-acetamido-3-(4-methylphenoxy)propanoate
SMILESCOC(=O)C(COc1ccc(C)cc1)NC(C)=O
InChIInChI=1S/C13H17NO4/c1-9-4-6-11(7-5-9)18-8-12(13(16)17-3)14-10(2)15/h4-7,12H,8H2,1-3H3,(H,14,15)
InChIKeyNMOWIDWYWAVPIM-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.05
Rot. Bonds5

About methyl 2-acetamido-3-(4-methylphenoxy)propanoate

methyl 2-acetamido-3-(4-methylphenoxy)propanoate (PubChem CID 65444167) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is methyl 2-acetamido-3-(4-methylphenoxy)propanoate.

Molecular Properties

Compound Namemethyl 2-acetamido-3-(4-methylphenoxy)propanoate
PubChem CID65444167
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Namemethyl 2-acetamido-3-(4-methylphenoxy)propanoate
SMILESCOC(=O)C(COc1ccc(C)cc1)NC(C)=O
InChIInChI=1S/C13H17NO4/c1-9-4-6-11(7-5-9)18-8-12(13(16)17-3)14-10(2)15/h4-7,12H,8H2,1-3H3,(H,14,15)
InChIKeyNMOWIDWYWAVPIM-UHFFFAOYSA-N
XLogP1.05
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-acetamido-3-(4-nitrophenoxy)propanoate
CID 65441583
methyl 2-acetamido-3-(4-butylphenoxy)propanoate
CID 115492132
methyl 2-acetamido-3-(2,6-dimethylphenoxy)propanoate
CID 65441985
methyl 2-acetamido-4-(4-methoxyphenoxy)butanoate
CID 102432999
methyl 2-acetamido-3-(2,3,5,6-tetrafluorophenoxy)propanoate
CID 103288839
methyl 2-acetamido-3-(3-propan-2-ylphenoxy)propanoate
CID 65442173
methyl 2-acetamido-3-(2-methoxyphenoxy)propanoate
CID 65442964
2-acetamido-3-(4-fluorophenoxy)propanoic acid
CID 65442176
2-acetamido-3-(4-methylsulfanylphenoxy)propanoic acid
CID 65441613
2-amino-3-methoxy-N-[1-(4-methylphenoxy)propan-2-yl]propanamide
CID 81088183
methyl 2-acetamido-3-(2,3-difluorophenoxy)propanoate
CID 65443788
methyl 2-acetamido-3-acetyloxypropanoate
CID 538243

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-3-(4-methylphenoxy)propanoate?
The IUPAC name of methyl 2-acetamido-3-(4-methylphenoxy)propanoate (CID 65444167) is methyl 2-acetamido-3-(4-methylphenoxy)propanoate.
What is the SMILES notation for methyl 2-acetamido-3-(4-methylphenoxy)propanoate?
The canonical SMILES for methyl 2-acetamido-3-(4-methylphenoxy)propanoate is COC(=O)C(COc1ccc(C)cc1)NC(C)=O.
What is the InChIKey of methyl 2-acetamido-3-(4-methylphenoxy)propanoate?
The InChIKey is NMOWIDWYWAVPIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-9-4-6-11(7-5-9)18-8-12(13(16)17-3)14-10(2)15/h4-7,12H,8H2,1-3H3,(H,14,15).
What are the key properties of methyl 2-acetamido-3-(4-methylphenoxy)propanoate?
methyl 2-acetamido-3-(4-methylphenoxy)propanoate has a molecular weight of 251.28 g/mol, XLogP of 1.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-3-(4-methylphenoxy)propanoate is sourced from PubChem (CID 65444167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).