methyl 2-[[(2S)-1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-yl]carbamoylamino]acetate

C20H22N2O5 — CID 92865405

IUPACmethyl 2-[[(2S)-1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-yl]carbamoylamino]acetate
SMILESCOC(=O)CNC(=O)N[C@@H](Cc1ccccc1)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C20H22N2O5/c1-25-19(23)12-21-20(24)22-16(9-14-5-3-2-4-6-14)10-15-7-8-17-18(11-15)27-13-26-17/h2-8,11,16H,9-10,12-13H2,1H3,(H2,21,22,24)/t16-/m0/s1
InChIKeyLWFQOKBPYFQRIN-INIZCTEOSA-N
MW370.41 g/mol
LogP2.04
Rot. Bonds7

About methyl 2-[[(2S)-1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-yl]carbamoylamino]acetate

methyl 2-[[(2S)-1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-yl]carbamoylamino]acetate (PubChem CID 92865405) has the molecular formula C20H22N2O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is methyl 2-[[(2S)-1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-yl]carbamoylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(2S)-1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-yl]carbamoylamino]acetate
PubChem CID92865405
Molecular FormulaC20H22N2O5
Molecular Weight370.41 g/mol
Exact Mass370.15
IUPAC Namemethyl 2-[[(2S)-1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-yl]carbamoylamino]acetate
SMILESCOC(=O)CNC(=O)N[C@@H](Cc1ccccc1)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C20H22N2O5/c1-25-19(23)12-21-20(24)22-16(9-14-5-3-2-4-6-14)10-15-7-8-17-18(11-15)27-13-26-17/h2-8,11,16H,9-10,12-13H2,1H3,(H2,21,22,24)/t16-/m0/s1
InChIKeyLWFQOKBPYFQRIN-INIZCTEOSA-N
XLogP2.04
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[(2S)-1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-yl]carbamoylamino]acetate with MolForge

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Related Compounds

1-[(2R)-1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-yl]-3-(3-methylbutyl)urea
CID 92865396
1-[1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-yl]-3-(2-methylpropyl)urea
CID 46286236
1-[(2S)-1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-yl]-3-(2-phenylethyl)urea
CID 92865381
1-[(2S)-1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-yl]-3-(4-ethoxyphenyl)urea
CID 92865359
1-[1-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)propan-2-yl]-3-propylurea
CID 46286195
1-[(2R)-1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-yl]-3-cyclohexylurea
CID 92865398
1-[1-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)propan-2-yl]-3-phenylurea
CID 46286179
1-[1,3-bis(1,3-benzodioxol-5-yl)propan-2-yl]-3-(3-methoxyphenyl)urea
CID 46286241
methyl 2-[[(2R)-1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]carbamoylamino]benzoate
CID 92865236
N-[1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]-2-phenylsulfanylacetamide
CID 46286318
1-[1-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)propan-2-yl]-3-(3-methoxyphenyl)urea
CID 46286178
1-[1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]-3-(2,4-difluorophenyl)urea
CID 46286156

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-yl]carbamoylamino]acetate?
The IUPAC name of methyl 2-[[(2S)-1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-yl]carbamoylamino]acetate (CID 92865405) is methyl 2-[[(2S)-1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-yl]carbamoylamino]acetate.
What is the SMILES notation for methyl 2-[[(2S)-1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-yl]carbamoylamino]acetate?
The canonical SMILES for methyl 2-[[(2S)-1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-yl]carbamoylamino]acetate is COC(=O)CNC(=O)N[C@@H](Cc1ccccc1)Cc1ccc2c(c1)OCO2.
What is the InChIKey of methyl 2-[[(2S)-1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-yl]carbamoylamino]acetate?
The InChIKey is LWFQOKBPYFQRIN-INIZCTEOSA-N. The full InChI is InChI=1S/C20H22N2O5/c1-25-19(23)12-21-20(24)22-16(9-14-5-3-2-4-6-14)10-15-7-8-17-18(11-15)27-13-26-17/h2-8,11,16H,9-10,12-13H2,1H3,(H2,21,22,24)/t16-/m0/s1.
What are the key properties of methyl 2-[[(2S)-1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-yl]carbamoylamino]acetate?
methyl 2-[[(2S)-1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-yl]carbamoylamino]acetate has a molecular weight of 370.41 g/mol, XLogP of 2.04, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-yl]carbamoylamino]acetate is sourced from PubChem (CID 92865405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).