methyl 2-[[2-(3,4-dimethylphenoxy)acetyl]amino]-3-hydroxypropanoate

C14H19NO5 — CID 43405748

IUPACmethyl 2-[[2-(3,4-dimethylphenoxy)acetyl]amino]-3-hydroxypropanoate
SMILESCOC(=O)C(CO)NC(=O)COc1ccc(C)c(C)c1
InChIInChI=1S/C14H19NO5/c1-9-4-5-11(6-10(9)2)20-8-13(17)15-12(7-16)14(18)19-3/h4-6,12,16H,7-8H2,1-3H3,(H,15,17)
InChIKeyWFYFFXAEMSMIKC-UHFFFAOYSA-N
MW281.31 g/mol
LogP0.33
Rot. Bonds6

About methyl 2-[[2-(3,4-dimethylphenoxy)acetyl]amino]-3-hydroxypropanoate

methyl 2-[[2-(3,4-dimethylphenoxy)acetyl]amino]-3-hydroxypropanoate (PubChem CID 43405748) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is methyl 2-[[2-(3,4-dimethylphenoxy)acetyl]amino]-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl 2-[[2-(3,4-dimethylphenoxy)acetyl]amino]-3-hydroxypropanoate
PubChem CID43405748
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Namemethyl 2-[[2-(3,4-dimethylphenoxy)acetyl]amino]-3-hydroxypropanoate
SMILESCOC(=O)C(CO)NC(=O)COc1ccc(C)c(C)c1
InChIInChI=1S/C14H19NO5/c1-9-4-5-11(6-10(9)2)20-8-13(17)15-12(7-16)14(18)19-3/h4-6,12,16H,7-8H2,1-3H3,(H,15,17)
InChIKeyWFYFFXAEMSMIKC-UHFFFAOYSA-N
XLogP0.33
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[[2-(3,4-dimethylphenoxy)acetyl]amino]-3-methylpentanoate
CID 86977054
N-[(2S)-1-aminopropan-2-yl]-2-(3,4-dimethylphenoxy)acetamide;hydrochloride
CID 120507366
methyl (2R)-3-hydroxy-2-[[2-(4-phenylmethoxyphenoxy)acetyl]amino]propanoate
CID 9277684
methyl (2S)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-4-methylpentanoate
CID 9289599
2-cyclopropyl-2-[[2-(3,4-dimethylphenoxy)acetyl]amino]acetic acid
CID 62695176
(2R)-2-[[2-(3,4-dimethylphenoxy)acetyl]amino]-N-ethylpropanamide
CID 8750759
2-(3,4-dimethylphenoxy)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide
CID 92685783
methyl 2-[[2-(4-bromo-3-methylphenoxy)acetyl]amino]-3-phenylpropanoate
CID 17177937
methyl N-[2-[[2-(3,4-dimethylphenoxy)acetyl]amino]ethyl]carbamate
CID 108572647
N-[(1S)-1-(4-chlorophenyl)ethyl]-2-(3,4-dimethylphenoxy)acetamide
CID 8751680
methyl 2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]-3-hydroxypropanoate
CID 43407191
2-(3,4-dimethylphenoxy)-N-[8-[[2-(3,4-dimethylphenoxy)acetyl]amino]octyl]acetamide
CID 17233359

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(3,4-dimethylphenoxy)acetyl]amino]-3-hydroxypropanoate?
The IUPAC name of methyl 2-[[2-(3,4-dimethylphenoxy)acetyl]amino]-3-hydroxypropanoate (CID 43405748) is methyl 2-[[2-(3,4-dimethylphenoxy)acetyl]amino]-3-hydroxypropanoate.
What is the SMILES notation for methyl 2-[[2-(3,4-dimethylphenoxy)acetyl]amino]-3-hydroxypropanoate?
The canonical SMILES for methyl 2-[[2-(3,4-dimethylphenoxy)acetyl]amino]-3-hydroxypropanoate is COC(=O)C(CO)NC(=O)COc1ccc(C)c(C)c1.
What is the InChIKey of methyl 2-[[2-(3,4-dimethylphenoxy)acetyl]amino]-3-hydroxypropanoate?
The InChIKey is WFYFFXAEMSMIKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5/c1-9-4-5-11(6-10(9)2)20-8-13(17)15-12(7-16)14(18)19-3/h4-6,12,16H,7-8H2,1-3H3,(H,15,17).
What are the key properties of methyl 2-[[2-(3,4-dimethylphenoxy)acetyl]amino]-3-hydroxypropanoate?
methyl 2-[[2-(3,4-dimethylphenoxy)acetyl]amino]-3-hydroxypropanoate has a molecular weight of 281.31 g/mol, XLogP of 0.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(3,4-dimethylphenoxy)acetyl]amino]-3-hydroxypropanoate is sourced from PubChem (CID 43405748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).