ethyl (3S)-3-amino-3-(3-thiophen-2-ylphenyl)propanoate

C15H17NO2S — CID 140935860

IUPACethyl (3S)-3-amino-3-(3-thiophen-2-ylphenyl)propanoate
SMILESCCOC(=O)C[C@H](N)c1cccc(-c2cccs2)c1
InChIInChI=1S/C15H17NO2S/c1-2-18-15(17)10-13(16)11-5-3-6-12(9-11)14-7-4-8-19-14/h3-9,13H,2,10,16H2,1H3/t13-/m0/s1
InChIKeyHTUVHCQNCHFZFF-ZDUSSCGKSA-N
MW275.37 g/mol
LogP3.37
Rot. Bonds5

About ethyl (3S)-3-amino-3-(3-thiophen-2-ylphenyl)propanoate

ethyl (3S)-3-amino-3-(3-thiophen-2-ylphenyl)propanoate (PubChem CID 140935860) has the molecular formula C15H17NO2S and a molecular weight of 275.37 g/mol. Its IUPAC name is ethyl (3S)-3-amino-3-(3-thiophen-2-ylphenyl)propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-amino-3-(3-thiophen-2-ylphenyl)propanoate
PubChem CID140935860
Molecular FormulaC15H17NO2S
Molecular Weight275.37 g/mol
Exact Mass275.10
IUPAC Nameethyl (3S)-3-amino-3-(3-thiophen-2-ylphenyl)propanoate
SMILESCCOC(=O)C[C@H](N)c1cccc(-c2cccs2)c1
InChIInChI=1S/C15H17NO2S/c1-2-18-15(17)10-13(16)11-5-3-6-12(9-11)14-7-4-8-19-14/h3-9,13H,2,10,16H2,1H3/t13-/m0/s1
InChIKeyHTUVHCQNCHFZFF-ZDUSSCGKSA-N
XLogP3.37
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3S)-3-amino-3-(3-phenylphenyl)propanoate
CID 140935655
ethyl 3-amino-3-[3-(5-chlorothiophen-2-yl)phenyl]propanoate
CID 175005334
ethyl (3S)-3-amino-3-[3-(3,4-difluorophenyl)phenyl]propanoate
CID 140935831
ethyl (3R)-3-amino-3-(3-hydroxyphenyl)propanoate
CID 686204
ethyl 3-thiophen-2-ylbenzoate
CID 162653930
ethyl (3S)-3-amino-3-(3-chlorophenyl)propanoate
CID 7047015
ethyl (3S)-3-amino-3-[3-(2,3-difluorophenyl)phenyl]propanoate
CID 140935410
ethyl 3-amino-3-[3-(2-methoxyphenyl)phenyl]propanoate
CID 175002076
ethyl 3-amino-3-(3-bromophenyl)propanoate;hydrochloride
CID 130177192
ethyl 3-amino-3-[3-[2-(trifluoromethoxy)phenyl]phenyl]propanoate
CID 175004873
ethyl (3S)-3-amino-3-[3-(2,4-dimethoxyphenyl)phenyl]propanoate
CID 140935430
ethyl (3R)-3-amino-3-[3-(difluoromethoxy)phenyl]propanoate
CID 171206155

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-3-(3-thiophen-2-ylphenyl)propanoate?
The IUPAC name of ethyl (3S)-3-amino-3-(3-thiophen-2-ylphenyl)propanoate (CID 140935860) is ethyl (3S)-3-amino-3-(3-thiophen-2-ylphenyl)propanoate.
What is the SMILES notation for ethyl (3S)-3-amino-3-(3-thiophen-2-ylphenyl)propanoate?
The canonical SMILES for ethyl (3S)-3-amino-3-(3-thiophen-2-ylphenyl)propanoate is CCOC(=O)C[C@H](N)c1cccc(-c2cccs2)c1.
What is the InChIKey of ethyl (3S)-3-amino-3-(3-thiophen-2-ylphenyl)propanoate?
The InChIKey is HTUVHCQNCHFZFF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H17NO2S/c1-2-18-15(17)10-13(16)11-5-3-6-12(9-11)14-7-4-8-19-14/h3-9,13H,2,10,16H2,1H3/t13-/m0/s1.
What are the key properties of ethyl (3S)-3-amino-3-(3-thiophen-2-ylphenyl)propanoate?
ethyl (3S)-3-amino-3-(3-thiophen-2-ylphenyl)propanoate has a molecular weight of 275.37 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-amino-3-(3-thiophen-2-ylphenyl)propanoate is sourced from PubChem (CID 140935860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).