methyl 2-[[(2R)-1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]carbamoylamino]benzoate

C26H26N2O6 — CID 92865236

IUPACmethyl 2-[[(2R)-1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]carbamoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)N[C@H](Cc1ccc(OC)cc1)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C26H26N2O6/c1-31-20-10-7-17(8-11-20)13-19(14-18-9-12-23-24(15-18)34-16-33-23)27-26(30)28-22-6-4-3-5-21(22)25(29)32-2/h3-12,15,19H,13-14,16H2,1-2H3,(H2,27,28,30)/t19-/m1/s1
InChIKeyDADSGSZGMWTHNF-LJQANCHMSA-N
MW462.50 g/mol
LogP4.19
Rot. Bonds8

About methyl 2-[[(2R)-1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]carbamoylamino]benzoate

methyl 2-[[(2R)-1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]carbamoylamino]benzoate (PubChem CID 92865236) has the molecular formula C26H26N2O6 and a molecular weight of 462.50 g/mol. Its IUPAC name is methyl 2-[[(2R)-1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]carbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(2R)-1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]carbamoylamino]benzoate
PubChem CID92865236
Molecular FormulaC26H26N2O6
Molecular Weight462.50 g/mol
Exact Mass462.18
IUPAC Namemethyl 2-[[(2R)-1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]carbamoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)N[C@H](Cc1ccc(OC)cc1)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C26H26N2O6/c1-31-20-10-7-17(8-11-20)13-19(14-18-9-12-23-24(15-18)34-16-33-23)27-26(30)28-22-6-4-3-5-21(22)25(29)32-2/h3-12,15,19H,13-14,16H2,1-2H3,(H2,27,28,30)/t19-/m1/s1
InChIKeyDADSGSZGMWTHNF-LJQANCHMSA-N
XLogP4.19
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[(2R)-1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]carbamoylamino]benzoate with MolForge

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Related Compounds

1-[1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]-3-(2,3-dimethylphenyl)urea
CID 46286139
1-[1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]-3-(2,4-difluorophenyl)urea
CID 46286156
1-[1,3-bis(1,3-benzodioxol-5-yl)propan-2-yl]-3-(3-methoxyphenyl)urea
CID 46286241
1-[1-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)propan-2-yl]-3-(3-methoxyphenyl)urea
CID 46286178
1-[(2S)-1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-yl]-3-(4-ethoxyphenyl)urea
CID 92865359
N-[1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]-2-phenylsulfanylacetamide
CID 46286318
4-acetamido-N-[1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]benzamide
CID 46286319
N-[1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]cyclohexanecarboxamide
CID 46286311
N-[(2R)-1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]-4-chlorobenzamide
CID 92865420
N-[1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]-2-oxochromene-3-carboxamide
CID 20930276
N-[(2R)-1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]-4-ethoxybenzamide
CID 92865458
methyl 2-[[(2S)-1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-yl]carbamoylamino]acetate
CID 92865405

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2R)-1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]carbamoylamino]benzoate?
The IUPAC name of methyl 2-[[(2R)-1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]carbamoylamino]benzoate (CID 92865236) is methyl 2-[[(2R)-1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]carbamoylamino]benzoate.
What is the SMILES notation for methyl 2-[[(2R)-1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]carbamoylamino]benzoate?
The canonical SMILES for methyl 2-[[(2R)-1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]carbamoylamino]benzoate is COC(=O)c1ccccc1NC(=O)N[C@H](Cc1ccc(OC)cc1)Cc1ccc2c(c1)OCO2.
What is the InChIKey of methyl 2-[[(2R)-1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]carbamoylamino]benzoate?
The InChIKey is DADSGSZGMWTHNF-LJQANCHMSA-N. The full InChI is InChI=1S/C26H26N2O6/c1-31-20-10-7-17(8-11-20)13-19(14-18-9-12-23-24(15-18)34-16-33-23)27-26(30)28-22-6-4-3-5-21(22)25(29)32-2/h3-12,15,19H,13-14,16H2,1-2H3,(H2,27,28,30)/t19-/m1/s1.
What are the key properties of methyl 2-[[(2R)-1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]carbamoylamino]benzoate?
methyl 2-[[(2R)-1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]carbamoylamino]benzoate has a molecular weight of 462.50 g/mol, XLogP of 4.19, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2R)-1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]carbamoylamino]benzoate is sourced from PubChem (CID 92865236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).