methyl (2S)-2-[2-(hydroxymethyl)-N-(2-methoxyacetyl)-6-methylanilino]propanoate

C15H21NO5 — CID 91280481

IUPACmethyl (2S)-2-[2-(hydroxymethyl)-N-(2-methoxyacetyl)-6-methylanilino]propanoate
SMILESCOCC(=O)N(c1c(C)cccc1CO)[C@@H](C)C(=O)OC
InChIInChI=1S/C15H21NO5/c1-10-6-5-7-12(8-17)14(10)16(13(18)9-20-3)11(2)15(19)21-4/h5-7,11,17H,8-9H2,1-4H3/t11-/m0/s1
InChIKeyJRTUFKUEKGCXQP-NSHDSACASA-N
MW295.34 g/mol
LogP1.03
Rot. Bonds6

About methyl (2S)-2-[2-(hydroxymethyl)-N-(2-methoxyacetyl)-6-methylanilino]propanoate

methyl (2S)-2-[2-(hydroxymethyl)-N-(2-methoxyacetyl)-6-methylanilino]propanoate (PubChem CID 91280481) has the molecular formula C15H21NO5 and a molecular weight of 295.34 g/mol. Its IUPAC name is methyl (2S)-2-[2-(hydroxymethyl)-N-(2-methoxyacetyl)-6-methylanilino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[2-(hydroxymethyl)-N-(2-methoxyacetyl)-6-methylanilino]propanoate
PubChem CID91280481
Molecular FormulaC15H21NO5
Molecular Weight295.34 g/mol
Exact Mass295.14
IUPAC Namemethyl (2S)-2-[2-(hydroxymethyl)-N-(2-methoxyacetyl)-6-methylanilino]propanoate
SMILESCOCC(=O)N(c1c(C)cccc1CO)[C@@H](C)C(=O)OC
InChIInChI=1S/C15H21NO5/c1-10-6-5-7-12(8-17)14(10)16(13(18)9-20-3)11(2)15(19)21-4/h5-7,11,17H,8-9H2,1-4H3/t11-/m0/s1
InChIKeyJRTUFKUEKGCXQP-NSHDSACASA-N
XLogP1.03
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[2-(hydroxymethyl)-N-(2-methoxyacetyl)-6-methylanilino]propanoate?
The IUPAC name of methyl (2S)-2-[2-(hydroxymethyl)-N-(2-methoxyacetyl)-6-methylanilino]propanoate (CID 91280481) is methyl (2S)-2-[2-(hydroxymethyl)-N-(2-methoxyacetyl)-6-methylanilino]propanoate.
What is the SMILES notation for methyl (2S)-2-[2-(hydroxymethyl)-N-(2-methoxyacetyl)-6-methylanilino]propanoate?
The canonical SMILES for methyl (2S)-2-[2-(hydroxymethyl)-N-(2-methoxyacetyl)-6-methylanilino]propanoate is COCC(=O)N(c1c(C)cccc1CO)[C@@H](C)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[2-(hydroxymethyl)-N-(2-methoxyacetyl)-6-methylanilino]propanoate?
The InChIKey is JRTUFKUEKGCXQP-NSHDSACASA-N. The full InChI is InChI=1S/C15H21NO5/c1-10-6-5-7-12(8-17)14(10)16(13(18)9-20-3)11(2)15(19)21-4/h5-7,11,17H,8-9H2,1-4H3/t11-/m0/s1.
What are the key properties of methyl (2S)-2-[2-(hydroxymethyl)-N-(2-methoxyacetyl)-6-methylanilino]propanoate?
methyl (2S)-2-[2-(hydroxymethyl)-N-(2-methoxyacetyl)-6-methylanilino]propanoate has a molecular weight of 295.34 g/mol, XLogP of 1.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[2-(hydroxymethyl)-N-(2-methoxyacetyl)-6-methylanilino]propanoate is sourced from PubChem (CID 91280481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).