methyl 2-[2,6-bis(hydroxymethyl)-N-(2-phenylacetyl)anilino]propanoate

C20H23NO5 — CID 171042126

IUPACmethyl 2-[2,6-bis(hydroxymethyl)-N-(2-phenylacetyl)anilino]propanoate
SMILESCOC(=O)C(C)N(C(=O)Cc1ccccc1)c1c(CO)cccc1CO
InChIInChI=1S/C20H23NO5/c1-14(20(25)26-2)21(18(24)11-15-7-4-3-5-8-15)19-16(12-22)9-6-10-17(19)13-23/h3-10,14,22-23H,11-13H2,1-2H3
InChIKeyCFZUUKVSCZWZCR-UHFFFAOYSA-N
MW357.41 g/mol
LogP1.81
Rot. Bonds7

About methyl 2-[2,6-bis(hydroxymethyl)-N-(2-phenylacetyl)anilino]propanoate

methyl 2-[2,6-bis(hydroxymethyl)-N-(2-phenylacetyl)anilino]propanoate (PubChem CID 171042126) has the molecular formula C20H23NO5 and a molecular weight of 357.41 g/mol. Its IUPAC name is methyl 2-[2,6-bis(hydroxymethyl)-N-(2-phenylacetyl)anilino]propanoate.

Molecular Properties

Compound Namemethyl 2-[2,6-bis(hydroxymethyl)-N-(2-phenylacetyl)anilino]propanoate
PubChem CID171042126
Molecular FormulaC20H23NO5
Molecular Weight357.41 g/mol
Exact Mass357.16
IUPAC Namemethyl 2-[2,6-bis(hydroxymethyl)-N-(2-phenylacetyl)anilino]propanoate
SMILESCOC(=O)C(C)N(C(=O)Cc1ccccc1)c1c(CO)cccc1CO
InChIInChI=1S/C20H23NO5/c1-14(20(25)26-2)21(18(24)11-15-7-4-3-5-8-15)19-16(12-22)9-6-10-17(19)13-23/h3-10,14,22-23H,11-13H2,1-2H3
InChIKeyCFZUUKVSCZWZCR-UHFFFAOYSA-N
XLogP1.81
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2,6-bis(hydroxymethyl)-N-(2-phenylacetyl)anilino]propanoate?
The IUPAC name of methyl 2-[2,6-bis(hydroxymethyl)-N-(2-phenylacetyl)anilino]propanoate (CID 171042126) is methyl 2-[2,6-bis(hydroxymethyl)-N-(2-phenylacetyl)anilino]propanoate.
What is the SMILES notation for methyl 2-[2,6-bis(hydroxymethyl)-N-(2-phenylacetyl)anilino]propanoate?
The canonical SMILES for methyl 2-[2,6-bis(hydroxymethyl)-N-(2-phenylacetyl)anilino]propanoate is COC(=O)C(C)N(C(=O)Cc1ccccc1)c1c(CO)cccc1CO.
What is the InChIKey of methyl 2-[2,6-bis(hydroxymethyl)-N-(2-phenylacetyl)anilino]propanoate?
The InChIKey is CFZUUKVSCZWZCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5/c1-14(20(25)26-2)21(18(24)11-15-7-4-3-5-8-15)19-16(12-22)9-6-10-17(19)13-23/h3-10,14,22-23H,11-13H2,1-2H3.
What are the key properties of methyl 2-[2,6-bis(hydroxymethyl)-N-(2-phenylacetyl)anilino]propanoate?
methyl 2-[2,6-bis(hydroxymethyl)-N-(2-phenylacetyl)anilino]propanoate has a molecular weight of 357.41 g/mol, XLogP of 1.81, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2,6-bis(hydroxymethyl)-N-(2-phenylacetyl)anilino]propanoate is sourced from PubChem (CID 171042126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).