methyl (2S)-2-(N-(2-methoxyacetyl)-3,5-dimethylanilino)propanoate

C15H21NO4 — CID 174744571

IUPACmethyl (2S)-2-(N-(2-methoxyacetyl)-3,5-dimethylanilino)propanoate
SMILESCOCC(=O)N(c1cc(C)cc(C)c1)[C@@H](C)C(=O)OC
InChIInChI=1S/C15H21NO4/c1-10-6-11(2)8-13(7-10)16(14(17)9-19-4)12(3)15(18)20-5/h6-8,12H,9H2,1-5H3/t12-/m0/s1
InChIKeyHPOGFUJKDBUWQG-LBPRGKRZSA-N
MW279.34 g/mol
LogP1.84
Rot. Bonds5

About methyl (2S)-2-(N-(2-methoxyacetyl)-3,5-dimethylanilino)propanoate

methyl (2S)-2-(N-(2-methoxyacetyl)-3,5-dimethylanilino)propanoate (PubChem CID 174744571) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is methyl (2S)-2-(N-(2-methoxyacetyl)-3,5-dimethylanilino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(N-(2-methoxyacetyl)-3,5-dimethylanilino)propanoate
PubChem CID174744571
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Namemethyl (2S)-2-(N-(2-methoxyacetyl)-3,5-dimethylanilino)propanoate
SMILESCOCC(=O)N(c1cc(C)cc(C)c1)[C@@H](C)C(=O)OC
InChIInChI=1S/C15H21NO4/c1-10-6-11(2)8-13(7-10)16(14(17)9-19-4)12(3)15(18)20-5/h6-8,12H,9H2,1-5H3/t12-/m0/s1
InChIKeyHPOGFUJKDBUWQG-LBPRGKRZSA-N
XLogP1.84
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(N-(2-methoxyacetyl)-3,5-dimethylanilino)propanoate?
The IUPAC name of methyl (2S)-2-(N-(2-methoxyacetyl)-3,5-dimethylanilino)propanoate (CID 174744571) is methyl (2S)-2-(N-(2-methoxyacetyl)-3,5-dimethylanilino)propanoate.
What is the SMILES notation for methyl (2S)-2-(N-(2-methoxyacetyl)-3,5-dimethylanilino)propanoate?
The canonical SMILES for methyl (2S)-2-(N-(2-methoxyacetyl)-3,5-dimethylanilino)propanoate is COCC(=O)N(c1cc(C)cc(C)c1)[C@@H](C)C(=O)OC.
What is the InChIKey of methyl (2S)-2-(N-(2-methoxyacetyl)-3,5-dimethylanilino)propanoate?
The InChIKey is HPOGFUJKDBUWQG-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H21NO4/c1-10-6-11(2)8-13(7-10)16(14(17)9-19-4)12(3)15(18)20-5/h6-8,12H,9H2,1-5H3/t12-/m0/s1.
What are the key properties of methyl (2S)-2-(N-(2-methoxyacetyl)-3,5-dimethylanilino)propanoate?
methyl (2S)-2-(N-(2-methoxyacetyl)-3,5-dimethylanilino)propanoate has a molecular weight of 279.34 g/mol, XLogP of 1.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(N-(2-methoxyacetyl)-3,5-dimethylanilino)propanoate is sourced from PubChem (CID 174744571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).