methyl (2S)-3-[3-(3-cyclohexylbutoxy)phenoxy]-2-(methylamino)propanoate

C21H33NO4 — CID 144870085

IUPACmethyl (2S)-3-[3-(3-cyclohexylbutoxy)phenoxy]-2-(methylamino)propanoate
SMILESCN[C@@H](COc1cccc(OCCC(C)C2CCCCC2)c1)C(=O)OC
InChIInChI=1S/C21H33NO4/c1-16(17-8-5-4-6-9-17)12-13-25-18-10-7-11-19(14-18)26-15-20(22-2)21(23)24-3/h7,10-11,14,16-17,20,22H,4-6,8-9,12-13,15H2,1-3H3/t16?,20-/m0/s1
InChIKeyDGODAGLBCMMJQQ-FZCLLLDFSA-N
MW363.50 g/mol
LogP3.81
Rot. Bonds10

About methyl (2S)-3-[3-(3-cyclohexylbutoxy)phenoxy]-2-(methylamino)propanoate

methyl (2S)-3-[3-(3-cyclohexylbutoxy)phenoxy]-2-(methylamino)propanoate (PubChem CID 144870085) has the molecular formula C21H33NO4 and a molecular weight of 363.50 g/mol. Its IUPAC name is methyl (2S)-3-[3-(3-cyclohexylbutoxy)phenoxy]-2-(methylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[3-(3-cyclohexylbutoxy)phenoxy]-2-(methylamino)propanoate
PubChem CID144870085
Molecular FormulaC21H33NO4
Molecular Weight363.50 g/mol
Exact Mass363.24
IUPAC Namemethyl (2S)-3-[3-(3-cyclohexylbutoxy)phenoxy]-2-(methylamino)propanoate
SMILESCN[C@@H](COc1cccc(OCCC(C)C2CCCCC2)c1)C(=O)OC
InChIInChI=1S/C21H33NO4/c1-16(17-8-5-4-6-9-17)12-13-25-18-10-7-11-19(14-18)26-15-20(22-2)21(23)24-3/h7,10-11,14,16-17,20,22H,4-6,8-9,12-13,15H2,1-3H3/t16?,20-/m0/s1
InChIKeyDGODAGLBCMMJQQ-FZCLLLDFSA-N
XLogP3.81
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[3-(3-cyclohexylbutoxy)phenoxy]-2-(methylamino)propanoate?
The IUPAC name of methyl (2S)-3-[3-(3-cyclohexylbutoxy)phenoxy]-2-(methylamino)propanoate (CID 144870085) is methyl (2S)-3-[3-(3-cyclohexylbutoxy)phenoxy]-2-(methylamino)propanoate.
What is the SMILES notation for methyl (2S)-3-[3-(3-cyclohexylbutoxy)phenoxy]-2-(methylamino)propanoate?
The canonical SMILES for methyl (2S)-3-[3-(3-cyclohexylbutoxy)phenoxy]-2-(methylamino)propanoate is CN[C@@H](COc1cccc(OCCC(C)C2CCCCC2)c1)C(=O)OC.
What is the InChIKey of methyl (2S)-3-[3-(3-cyclohexylbutoxy)phenoxy]-2-(methylamino)propanoate?
The InChIKey is DGODAGLBCMMJQQ-FZCLLLDFSA-N. The full InChI is InChI=1S/C21H33NO4/c1-16(17-8-5-4-6-9-17)12-13-25-18-10-7-11-19(14-18)26-15-20(22-2)21(23)24-3/h7,10-11,14,16-17,20,22H,4-6,8-9,12-13,15H2,1-3H3/t16?,20-/m0/s1.
What are the key properties of methyl (2S)-3-[3-(3-cyclohexylbutoxy)phenoxy]-2-(methylamino)propanoate?
methyl (2S)-3-[3-(3-cyclohexylbutoxy)phenoxy]-2-(methylamino)propanoate has a molecular weight of 363.50 g/mol, XLogP of 3.81, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[3-(3-cyclohexylbutoxy)phenoxy]-2-(methylamino)propanoate is sourced from PubChem (CID 144870085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).