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

C13H17NO4 — CID 3424081

IUPACmethyl 2-acetamido-3-(4-methoxyphenyl)propanoate
SMILESCOC(=O)C(Cc1ccc(OC)cc1)NC(C)=O
InChIInChI=1S/C13H17NO4/c1-9(15)14-12(13(16)18-3)8-10-4-6-11(17-2)7-5-10/h4-7,12H,8H2,1-3H3,(H,14,15)
InChIKeyHCLXPKBWRUCQAF-UHFFFAOYSA-N
MW251.28 g/mol
LogP0.92
Rot. Bonds5

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

methyl 2-acetamido-3-(4-methoxyphenyl)propanoate (PubChem CID 3424081) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is methyl 2-acetamido-3-(4-methoxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-acetamido-3-(4-methoxyphenyl)propanoate
PubChem CID3424081
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Namemethyl 2-acetamido-3-(4-methoxyphenyl)propanoate
SMILESCOC(=O)C(Cc1ccc(OC)cc1)NC(C)=O
InChIInChI=1S/C13H17NO4/c1-9(15)14-12(13(16)18-3)8-10-4-6-11(17-2)7-5-10/h4-7,12H,8H2,1-3H3,(H,14,15)
InChIKeyHCLXPKBWRUCQAF-UHFFFAOYSA-N
XLogP0.92
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 ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-3-(4-methoxyphenyl)propanoate?
The IUPAC name of methyl 2-acetamido-3-(4-methoxyphenyl)propanoate (CID 3424081) is methyl 2-acetamido-3-(4-methoxyphenyl)propanoate.
What is the SMILES notation for methyl 2-acetamido-3-(4-methoxyphenyl)propanoate?
The canonical SMILES for methyl 2-acetamido-3-(4-methoxyphenyl)propanoate is COC(=O)C(Cc1ccc(OC)cc1)NC(C)=O.
What is the InChIKey of methyl 2-acetamido-3-(4-methoxyphenyl)propanoate?
The InChIKey is HCLXPKBWRUCQAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-9(15)14-12(13(16)18-3)8-10-4-6-11(17-2)7-5-10/h4-7,12H,8H2,1-3H3,(H,14,15).
What are the key properties of methyl 2-acetamido-3-(4-methoxyphenyl)propanoate?
methyl 2-acetamido-3-(4-methoxyphenyl)propanoate has a molecular weight of 251.28 g/mol, XLogP of 0.92, 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-methoxyphenyl)propanoate is sourced from PubChem (CID 3424081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).