ethyl (2S)-3-(2-hydroxyanilino)-2-methyl-3-(4-thiophen-2-ylphenyl)propanoate

C22H23NO3S — CID 11315038

IUPACethyl (2S)-3-(2-hydroxyanilino)-2-methyl-3-(4-thiophen-2-ylphenyl)propanoate
SMILESCCOC(=O)[C@@H](C)C(Nc1ccccc1O)c1ccc(-c2cccs2)cc1
InChIInChI=1S/C22H23NO3S/c1-3-26-22(25)15(2)21(23-18-7-4-5-8-19(18)24)17-12-10-16(11-13-17)20-9-6-14-27-20/h4-15,21,23-24H,3H2,1-2H3/t15-,21?/m0/s1
InChIKeyFJTKJAIKQYJOIH-ZDGMYTEDSA-N
MW381.50 g/mol
LogP5.47
Rot. Bonds7

About ethyl (2S)-3-(2-hydroxyanilino)-2-methyl-3-(4-thiophen-2-ylphenyl)propanoate

ethyl (2S)-3-(2-hydroxyanilino)-2-methyl-3-(4-thiophen-2-ylphenyl)propanoate (PubChem CID 11315038) has the molecular formula C22H23NO3S and a molecular weight of 381.50 g/mol. Its IUPAC name is ethyl (2S)-3-(2-hydroxyanilino)-2-methyl-3-(4-thiophen-2-ylphenyl)propanoate.

Molecular Properties

Compound Nameethyl (2S)-3-(2-hydroxyanilino)-2-methyl-3-(4-thiophen-2-ylphenyl)propanoate
PubChem CID11315038
Molecular FormulaC22H23NO3S
Molecular Weight381.50 g/mol
Exact Mass381.14
IUPAC Nameethyl (2S)-3-(2-hydroxyanilino)-2-methyl-3-(4-thiophen-2-ylphenyl)propanoate
SMILESCCOC(=O)[C@@H](C)C(Nc1ccccc1O)c1ccc(-c2cccs2)cc1
InChIInChI=1S/C22H23NO3S/c1-3-26-22(25)15(2)21(23-18-7-4-5-8-19(18)24)17-12-10-16(11-13-17)20-9-6-14-27-20/h4-15,21,23-24H,3H2,1-2H3/t15-,21?/m0/s1
InChIKeyFJTKJAIKQYJOIH-ZDGMYTEDSA-N
XLogP5.47
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.50
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-(2-hydroxyanilino)-2-methyl-3-(4-thiophen-2-ylphenyl)propanoate?
The IUPAC name of ethyl (2S)-3-(2-hydroxyanilino)-2-methyl-3-(4-thiophen-2-ylphenyl)propanoate (CID 11315038) is ethyl (2S)-3-(2-hydroxyanilino)-2-methyl-3-(4-thiophen-2-ylphenyl)propanoate.
What is the SMILES notation for ethyl (2S)-3-(2-hydroxyanilino)-2-methyl-3-(4-thiophen-2-ylphenyl)propanoate?
The canonical SMILES for ethyl (2S)-3-(2-hydroxyanilino)-2-methyl-3-(4-thiophen-2-ylphenyl)propanoate is CCOC(=O)[C@@H](C)C(Nc1ccccc1O)c1ccc(-c2cccs2)cc1.
What is the InChIKey of ethyl (2S)-3-(2-hydroxyanilino)-2-methyl-3-(4-thiophen-2-ylphenyl)propanoate?
The InChIKey is FJTKJAIKQYJOIH-ZDGMYTEDSA-N. The full InChI is InChI=1S/C22H23NO3S/c1-3-26-22(25)15(2)21(23-18-7-4-5-8-19(18)24)17-12-10-16(11-13-17)20-9-6-14-27-20/h4-15,21,23-24H,3H2,1-2H3/t15-,21?/m0/s1.
What are the key properties of ethyl (2S)-3-(2-hydroxyanilino)-2-methyl-3-(4-thiophen-2-ylphenyl)propanoate?
ethyl (2S)-3-(2-hydroxyanilino)-2-methyl-3-(4-thiophen-2-ylphenyl)propanoate has a molecular weight of 381.50 g/mol, XLogP of 5.47, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3-(2-hydroxyanilino)-2-methyl-3-(4-thiophen-2-ylphenyl)propanoate is sourced from PubChem (CID 11315038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).