methyl 2-acetamido-3-(3-propan-2-ylphenoxy)propanoate

C15H21NO4 — CID 65442173

IUPACmethyl 2-acetamido-3-(3-propan-2-ylphenoxy)propanoate
SMILESCOC(=O)C(COc1cccc(C(C)C)c1)NC(C)=O
InChIInChI=1S/C15H21NO4/c1-10(2)12-6-5-7-13(8-12)20-9-14(15(18)19-4)16-11(3)17/h5-8,10,14H,9H2,1-4H3,(H,16,17)
InChIKeyYURWGENDXFHVLK-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.87
Rot. Bonds6

About methyl 2-acetamido-3-(3-propan-2-ylphenoxy)propanoate

methyl 2-acetamido-3-(3-propan-2-ylphenoxy)propanoate (PubChem CID 65442173) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is methyl 2-acetamido-3-(3-propan-2-ylphenoxy)propanoate.

Molecular Properties

Compound Namemethyl 2-acetamido-3-(3-propan-2-ylphenoxy)propanoate
PubChem CID65442173
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Namemethyl 2-acetamido-3-(3-propan-2-ylphenoxy)propanoate
SMILESCOC(=O)C(COc1cccc(C(C)C)c1)NC(C)=O
InChIInChI=1S/C15H21NO4/c1-10(2)12-6-5-7-13(8-12)20-9-14(15(18)19-4)16-11(3)17/h5-8,10,14H,9H2,1-4H3,(H,16,17)
InChIKeyYURWGENDXFHVLK-UHFFFAOYSA-N
XLogP1.87
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2R)-4-methyl-2-[[(2R)-2-(3-propan-2-ylphenoxy)propanoyl]amino]pentanoate
CID 52652389
methyl 2-acetamido-3-(2,3-difluorophenoxy)propanoate
CID 65443788
methyl 2-acetamido-3-(4-methylphenoxy)propanoate
CID 65444167
methyl 3-(3-carbamoylphenoxy)-2-methylpropanoate
CID 43537890
methyl 2-acetamido-3-(2,6-dimethylphenoxy)propanoate
CID 65441985
1-(2-methylpropoxy)-3-propan-2-ylbenzene
CID 23399142
ethane;1-(2-methylpropoxy)-3-propan-2-ylbenzene
CID 142361256
methyl 2-acetamido-3-(2,3,5,6-tetrafluorophenoxy)propanoate
CID 103288839
methyl 2-hydroxy-3-[[2-(3-propan-2-ylphenoxy)acetyl]amino]propanoate
CID 103957835
methyl 2-acetamido-3-(2-methoxyphenoxy)propanoate
CID 65442964
N-[2-methyl-4-(3-propan-2-ylphenoxy)butan-2-yl]acetamide
CID 10682991
1-(3-propan-2-ylphenoxy)butan-2-amine
CID 62039542

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-3-(3-propan-2-ylphenoxy)propanoate?
The IUPAC name of methyl 2-acetamido-3-(3-propan-2-ylphenoxy)propanoate (CID 65442173) is methyl 2-acetamido-3-(3-propan-2-ylphenoxy)propanoate.
What is the SMILES notation for methyl 2-acetamido-3-(3-propan-2-ylphenoxy)propanoate?
The canonical SMILES for methyl 2-acetamido-3-(3-propan-2-ylphenoxy)propanoate is COC(=O)C(COc1cccc(C(C)C)c1)NC(C)=O.
What is the InChIKey of methyl 2-acetamido-3-(3-propan-2-ylphenoxy)propanoate?
The InChIKey is YURWGENDXFHVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-10(2)12-6-5-7-13(8-12)20-9-14(15(18)19-4)16-11(3)17/h5-8,10,14H,9H2,1-4H3,(H,16,17).
What are the key properties of methyl 2-acetamido-3-(3-propan-2-ylphenoxy)propanoate?
methyl 2-acetamido-3-(3-propan-2-ylphenoxy)propanoate has a molecular weight of 279.34 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-3-(3-propan-2-ylphenoxy)propanoate is sourced from PubChem (CID 65442173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).