methyl (2S)-2-(2,6-dimethyl-N-(2-phenylacetyl)anilino)propanoate

C20H23NO3 — CID 5491362

IUPACmethyl (2S)-2-(2,6-dimethyl-N-(2-phenylacetyl)anilino)propanoate
SMILESCOC(=O)[C@H](C)N(C(=O)Cc1ccccc1)c1c(C)cccc1C
InChIInChI=1S/C20H23NO3/c1-14-9-8-10-15(2)19(14)21(16(3)20(23)24-4)18(22)13-17-11-6-5-7-12-17/h5-12,16H,13H2,1-4H3/t16-/m0/s1
InChIKeyCJPQIRJHIZUAQP-INIZCTEOSA-N
MW325.41 g/mol
LogP3.44
Rot. Bonds5

About methyl (2S)-2-(2,6-dimethyl-N-(2-phenylacetyl)anilino)propanoate

methyl (2S)-2-(2,6-dimethyl-N-(2-phenylacetyl)anilino)propanoate (PubChem CID 5491362) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is methyl (2S)-2-(2,6-dimethyl-N-(2-phenylacetyl)anilino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(2,6-dimethyl-N-(2-phenylacetyl)anilino)propanoate
PubChem CID5491362
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Namemethyl (2S)-2-(2,6-dimethyl-N-(2-phenylacetyl)anilino)propanoate
SMILESCOC(=O)[C@H](C)N(C(=O)Cc1ccccc1)c1c(C)cccc1C
InChIInChI=1S/C20H23NO3/c1-14-9-8-10-15(2)19(14)21(16(3)20(23)24-4)18(22)13-17-11-6-5-7-12-17/h5-12,16H,13H2,1-4H3/t16-/m0/s1
InChIKeyCJPQIRJHIZUAQP-INIZCTEOSA-N
XLogP3.44
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(2,6-dimethyl-N-(2-phenylacetyl)anilino)propanoate?
The IUPAC name of methyl (2S)-2-(2,6-dimethyl-N-(2-phenylacetyl)anilino)propanoate (CID 5491362) is methyl (2S)-2-(2,6-dimethyl-N-(2-phenylacetyl)anilino)propanoate.
What is the SMILES notation for methyl (2S)-2-(2,6-dimethyl-N-(2-phenylacetyl)anilino)propanoate?
The canonical SMILES for methyl (2S)-2-(2,6-dimethyl-N-(2-phenylacetyl)anilino)propanoate is COC(=O)[C@H](C)N(C(=O)Cc1ccccc1)c1c(C)cccc1C.
What is the InChIKey of methyl (2S)-2-(2,6-dimethyl-N-(2-phenylacetyl)anilino)propanoate?
The InChIKey is CJPQIRJHIZUAQP-INIZCTEOSA-N. The full InChI is InChI=1S/C20H23NO3/c1-14-9-8-10-15(2)19(14)21(16(3)20(23)24-4)18(22)13-17-11-6-5-7-12-17/h5-12,16H,13H2,1-4H3/t16-/m0/s1.
What are the key properties of methyl (2S)-2-(2,6-dimethyl-N-(2-phenylacetyl)anilino)propanoate?
methyl (2S)-2-(2,6-dimethyl-N-(2-phenylacetyl)anilino)propanoate has a molecular weight of 325.41 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(2,6-dimethyl-N-(2-phenylacetyl)anilino)propanoate is sourced from PubChem (CID 5491362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).