methyl (2S)-2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate;methyl 2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate

C30H42N2O8 — CID 67568315

IUPACmethyl (2S)-2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate;methyl 2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate
SMILESCOCC(=O)N(c1c(C)cccc1C)C(C)C(=O)OC.COCC(=O)N(c1c(C)cccc1C)[C@@H](C)C(=O)OC
InChIInChI=1S/2C15H21NO4/c2*1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5/h2*6-8,12H,9H2,1-5H3/t12-;/m0./s1
InChIKeyDJCUWFQKTRSUMY-YDALLXLXSA-N
MW558.67 g/mol
LogP3.69
Rot. Bonds10

About methyl (2S)-2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate;methyl 2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate

methyl (2S)-2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate;methyl 2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate (PubChem CID 67568315) has the molecular formula C30H42N2O8 and a molecular weight of 558.67 g/mol. Its IUPAC name is methyl (2S)-2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate;methyl 2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate;methyl 2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate
PubChem CID67568315
Molecular FormulaC30H42N2O8
Molecular Weight558.67 g/mol
Exact Mass558.29
IUPAC Namemethyl (2S)-2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate;methyl 2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate
SMILESCOCC(=O)N(c1c(C)cccc1C)C(C)C(=O)OC.COCC(=O)N(c1c(C)cccc1C)[C@@H](C)C(=O)OC
InChIInChI=1S/2C15H21NO4/c2*1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5/h2*6-8,12H,9H2,1-5H3/t12-;/m0./s1
InChIKeyDJCUWFQKTRSUMY-YDALLXLXSA-N
XLogP3.69
TPSA111.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.67
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate;methyl 2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate?
The IUPAC name of methyl (2S)-2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate;methyl 2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate (CID 67568315) is methyl (2S)-2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate;methyl 2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate.
What is the SMILES notation for methyl (2S)-2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate;methyl 2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate?
The canonical SMILES for methyl (2S)-2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate;methyl 2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate is COCC(=O)N(c1c(C)cccc1C)C(C)C(=O)OC.COCC(=O)N(c1c(C)cccc1C)[C@@H](C)C(=O)OC.
What is the InChIKey of methyl (2S)-2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate;methyl 2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate?
The InChIKey is DJCUWFQKTRSUMY-YDALLXLXSA-N. The full InChI is InChI=1S/2C15H21NO4/c2*1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5/h2*6-8,12H,9H2,1-5H3/t12-;/m0./s1.
What are the key properties of methyl (2S)-2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate;methyl 2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate?
methyl (2S)-2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate;methyl 2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate has a molecular weight of 558.67 g/mol, XLogP of 3.69, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate;methyl 2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate is sourced from PubChem (CID 67568315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).