methyl 3-[(2-cyclohexyloxyacetyl)amino]-3-(3,4-dimethoxyphenyl)propanoate

C20H29NO6 — CID 55776096

IUPACmethyl 3-[(2-cyclohexyloxyacetyl)amino]-3-(3,4-dimethoxyphenyl)propanoate
SMILESCOC(=O)CC(NC(=O)COC1CCCCC1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C20H29NO6/c1-24-17-10-9-14(11-18(17)25-2)16(12-20(23)26-3)21-19(22)13-27-15-7-5-4-6-8-15/h9-11,15-16H,4-8,12-13H2,1-3H3,(H,21,22)
InChIKeyRTUROJHYVCJIKW-UHFFFAOYSA-N
MW379.45 g/mol
LogP2.77
Rot. Bonds9

About methyl 3-[(2-cyclohexyloxyacetyl)amino]-3-(3,4-dimethoxyphenyl)propanoate

methyl 3-[(2-cyclohexyloxyacetyl)amino]-3-(3,4-dimethoxyphenyl)propanoate (PubChem CID 55776096) has the molecular formula C20H29NO6 and a molecular weight of 379.45 g/mol. Its IUPAC name is methyl 3-[(2-cyclohexyloxyacetyl)amino]-3-(3,4-dimethoxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-[(2-cyclohexyloxyacetyl)amino]-3-(3,4-dimethoxyphenyl)propanoate
PubChem CID55776096
Molecular FormulaC20H29NO6
Molecular Weight379.45 g/mol
Exact Mass379.20
IUPAC Namemethyl 3-[(2-cyclohexyloxyacetyl)amino]-3-(3,4-dimethoxyphenyl)propanoate
SMILESCOC(=O)CC(NC(=O)COC1CCCCC1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C20H29NO6/c1-24-17-10-9-14(11-18(17)25-2)16(12-20(23)26-3)21-19(22)13-27-15-7-5-4-6-8-15/h9-11,15-16H,4-8,12-13H2,1-3H3,(H,21,22)
InChIKeyRTUROJHYVCJIKW-UHFFFAOYSA-N
XLogP2.77
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (3R)-3-(3,4-dimethoxyphenyl)-3-[(2-phenoxyacetyl)amino]propanoate
CID 40856382
methyl 3-(3,4-dimethoxyphenyl)-3-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]propanoate
CID 46697929
methyl 3-(3,4-dimethoxyphenyl)-3-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]propanoate
CID 55440558
methyl 3-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoate
CID 119695137
methyl (3S)-3-(3,4-dimethoxyphenyl)-3-[[(2S)-oxolane-2-carbonyl]amino]propanoate
CID 94016796
3-(cyclohexanecarbonylamino)-3-(3,4-dimethoxyphenyl)propanoic acid
CID 3621497
methyl 3-(4-aminopentanoylamino)-3-(3,4-dimethoxyphenyl)propanoate
CID 120559435
methyl 3-[[2-[3-(cyclopropanecarbonylamino)phenoxy]acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoate
CID 46546821
methyl 3-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoate
CID 55440930
methyl 3-(3,4-dimethoxyphenyl)-3-[[2-[(4-methylbenzoyl)amino]acetyl]amino]propanoate
CID 17439389
methyl (3S)-3-(3,4-dimethoxyphenyl)-3-[[2-[(4-methylbenzoyl)amino]acetyl]amino]propanoate
CID 40812712
methyl 3-(3,4-dimethoxyphenyl)-3-[(2-thiomorpholin-3-ylacetyl)amino]propanoate
CID 119935715

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-cyclohexyloxyacetyl)amino]-3-(3,4-dimethoxyphenyl)propanoate?
The IUPAC name of methyl 3-[(2-cyclohexyloxyacetyl)amino]-3-(3,4-dimethoxyphenyl)propanoate (CID 55776096) is methyl 3-[(2-cyclohexyloxyacetyl)amino]-3-(3,4-dimethoxyphenyl)propanoate.
What is the SMILES notation for methyl 3-[(2-cyclohexyloxyacetyl)amino]-3-(3,4-dimethoxyphenyl)propanoate?
The canonical SMILES for methyl 3-[(2-cyclohexyloxyacetyl)amino]-3-(3,4-dimethoxyphenyl)propanoate is COC(=O)CC(NC(=O)COC1CCCCC1)c1ccc(OC)c(OC)c1.
What is the InChIKey of methyl 3-[(2-cyclohexyloxyacetyl)amino]-3-(3,4-dimethoxyphenyl)propanoate?
The InChIKey is RTUROJHYVCJIKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO6/c1-24-17-10-9-14(11-18(17)25-2)16(12-20(23)26-3)21-19(22)13-27-15-7-5-4-6-8-15/h9-11,15-16H,4-8,12-13H2,1-3H3,(H,21,22).
What are the key properties of methyl 3-[(2-cyclohexyloxyacetyl)amino]-3-(3,4-dimethoxyphenyl)propanoate?
methyl 3-[(2-cyclohexyloxyacetyl)amino]-3-(3,4-dimethoxyphenyl)propanoate has a molecular weight of 379.45 g/mol, XLogP of 2.77, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-cyclohexyloxyacetyl)amino]-3-(3,4-dimethoxyphenyl)propanoate is sourced from PubChem (CID 55776096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).