ethyl (3S)-3-amino-3-(2-tert-butylsulfanylphenyl)-2-fluoropropanoate

C15H22FNO2S — CID 171251320

IUPACethyl (3S)-3-amino-3-(2-tert-butylsulfanylphenyl)-2-fluoropropanoate
SMILESCCOC(=O)C(F)[C@@H](N)c1ccccc1SC(C)(C)C
InChIInChI=1S/C15H22FNO2S/c1-5-19-14(18)12(16)13(17)10-8-6-7-9-11(10)20-15(2,3)4/h6-9,12-13H,5,17H2,1-4H3/t12?,13-/m0/s1
InChIKeyHRKICKZMIIFJJQ-ABLWVSNPSA-N
MW299.41 g/mol
LogP3.48
Rot. Bonds5

About ethyl (3S)-3-amino-3-(2-tert-butylsulfanylphenyl)-2-fluoropropanoate

ethyl (3S)-3-amino-3-(2-tert-butylsulfanylphenyl)-2-fluoropropanoate (PubChem CID 171251320) has the molecular formula C15H22FNO2S and a molecular weight of 299.41 g/mol. Its IUPAC name is ethyl (3S)-3-amino-3-(2-tert-butylsulfanylphenyl)-2-fluoropropanoate.

Molecular Properties

Compound Nameethyl (3S)-3-amino-3-(2-tert-butylsulfanylphenyl)-2-fluoropropanoate
PubChem CID171251320
Molecular FormulaC15H22FNO2S
Molecular Weight299.41 g/mol
Exact Mass299.14
IUPAC Nameethyl (3S)-3-amino-3-(2-tert-butylsulfanylphenyl)-2-fluoropropanoate
SMILESCCOC(=O)C(F)[C@@H](N)c1ccccc1SC(C)(C)C
InChIInChI=1S/C15H22FNO2S/c1-5-19-14(18)12(16)13(17)10-8-6-7-9-11(10)20-15(2,3)4/h6-9,12-13H,5,17H2,1-4H3/t12?,13-/m0/s1
InChIKeyHRKICKZMIIFJJQ-ABLWVSNPSA-N
XLogP3.48
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl (3S)-3-amino-3-(2-tert-butylsulfanylphenyl)-2-fluoropropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-3-(2-tert-butylsulfanylphenyl)-2-fluoropropanoate?
The IUPAC name of ethyl (3S)-3-amino-3-(2-tert-butylsulfanylphenyl)-2-fluoropropanoate (CID 171251320) is ethyl (3S)-3-amino-3-(2-tert-butylsulfanylphenyl)-2-fluoropropanoate.
What is the SMILES notation for ethyl (3S)-3-amino-3-(2-tert-butylsulfanylphenyl)-2-fluoropropanoate?
The canonical SMILES for ethyl (3S)-3-amino-3-(2-tert-butylsulfanylphenyl)-2-fluoropropanoate is CCOC(=O)C(F)[C@@H](N)c1ccccc1SC(C)(C)C.
What is the InChIKey of ethyl (3S)-3-amino-3-(2-tert-butylsulfanylphenyl)-2-fluoropropanoate?
The InChIKey is HRKICKZMIIFJJQ-ABLWVSNPSA-N. The full InChI is InChI=1S/C15H22FNO2S/c1-5-19-14(18)12(16)13(17)10-8-6-7-9-11(10)20-15(2,3)4/h6-9,12-13H,5,17H2,1-4H3/t12?,13-/m0/s1.
What are the key properties of ethyl (3S)-3-amino-3-(2-tert-butylsulfanylphenyl)-2-fluoropropanoate?
ethyl (3S)-3-amino-3-(2-tert-butylsulfanylphenyl)-2-fluoropropanoate has a molecular weight of 299.41 g/mol, XLogP of 3.48, 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-(2-tert-butylsulfanylphenyl)-2-fluoropropanoate is sourced from PubChem (CID 171251320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).