ethyl 3-[3-(dimethylcarbamoyloxy)phenyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate

C20H30N2O6 — CID 68820398

IUPACethyl 3-[3-(dimethylcarbamoyloxy)phenyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
SMILESCCOC(=O)CC(c1cccc(OC(=O)N(C)C)c1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H30N2O6/c1-8-26-17(23)13-16(22(7)19(25)28-20(2,3)4)14-10-9-11-15(12-14)27-18(24)21(5)6/h9-12,16H,8,13H2,1-7H3
InChIKeyJTRPXRVIVXFEKY-UHFFFAOYSA-N
MW394.47 g/mol
LogP3.61
Rot. Bonds6

About ethyl 3-[3-(dimethylcarbamoyloxy)phenyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate

ethyl 3-[3-(dimethylcarbamoyloxy)phenyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate (PubChem CID 68820398) has the molecular formula C20H30N2O6 and a molecular weight of 394.47 g/mol. Its IUPAC name is ethyl 3-[3-(dimethylcarbamoyloxy)phenyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-(dimethylcarbamoyloxy)phenyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
PubChem CID68820398
Molecular FormulaC20H30N2O6
Molecular Weight394.47 g/mol
Exact Mass394.21
IUPAC Nameethyl 3-[3-(dimethylcarbamoyloxy)phenyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
SMILESCCOC(=O)CC(c1cccc(OC(=O)N(C)C)c1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H30N2O6/c1-8-26-17(23)13-16(22(7)19(25)28-20(2,3)4)14-10-9-11-15(12-14)27-18(24)21(5)6/h9-12,16H,8,13H2,1-7H3
InChIKeyJTRPXRVIVXFEKY-UHFFFAOYSA-N
XLogP3.61
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(dimethylcarbamoyloxy)phenyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
The IUPAC name of ethyl 3-[3-(dimethylcarbamoyloxy)phenyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate (CID 68820398) is ethyl 3-[3-(dimethylcarbamoyloxy)phenyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[3-(dimethylcarbamoyloxy)phenyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
The canonical SMILES for ethyl 3-[3-(dimethylcarbamoyloxy)phenyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate is CCOC(=O)CC(c1cccc(OC(=O)N(C)C)c1)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of ethyl 3-[3-(dimethylcarbamoyloxy)phenyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
The InChIKey is JTRPXRVIVXFEKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O6/c1-8-26-17(23)13-16(22(7)19(25)28-20(2,3)4)14-10-9-11-15(12-14)27-18(24)21(5)6/h9-12,16H,8,13H2,1-7H3.
What are the key properties of ethyl 3-[3-(dimethylcarbamoyloxy)phenyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
ethyl 3-[3-(dimethylcarbamoyloxy)phenyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate has a molecular weight of 394.47 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(dimethylcarbamoyloxy)phenyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate is sourced from PubChem (CID 68820398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).