ethyl (3R)-3-[[(S)-tert-butylsulfinyl]amino]-3-[2-(difluoromethoxy)phenyl]propanoate

C16H23F2NO4S — CID 140747320

IUPACethyl (3R)-3-[[(S)-tert-butylsulfinyl]amino]-3-[2-(difluoromethoxy)phenyl]propanoate
SMILESCCOC(=O)C[C@@H](N[S@@](=O)C(C)(C)C)c1ccccc1OC(F)F
InChIInChI=1S/C16H23F2NO4S/c1-5-22-14(20)10-12(19-24(21)16(2,3)4)11-8-6-7-9-13(11)23-15(17)18/h6-9,12,15,19H,5,10H2,1-4H3/t12-,24+/m1/s1
InChIKeyOMLQEXLTELHVOX-YYUOZPCZSA-N
MW363.43 g/mol
LogP3.33
Rot. Bonds8

About ethyl (3R)-3-[[(S)-tert-butylsulfinyl]amino]-3-[2-(difluoromethoxy)phenyl]propanoate

ethyl (3R)-3-[[(S)-tert-butylsulfinyl]amino]-3-[2-(difluoromethoxy)phenyl]propanoate (PubChem CID 140747320) has the molecular formula C16H23F2NO4S and a molecular weight of 363.43 g/mol. Its IUPAC name is ethyl (3R)-3-[[(S)-tert-butylsulfinyl]amino]-3-[2-(difluoromethoxy)phenyl]propanoate.

Molecular Properties

Compound Nameethyl (3R)-3-[[(S)-tert-butylsulfinyl]amino]-3-[2-(difluoromethoxy)phenyl]propanoate
PubChem CID140747320
Molecular FormulaC16H23F2NO4S
Molecular Weight363.43 g/mol
Exact Mass363.13
IUPAC Nameethyl (3R)-3-[[(S)-tert-butylsulfinyl]amino]-3-[2-(difluoromethoxy)phenyl]propanoate
SMILESCCOC(=O)C[C@@H](N[S@@](=O)C(C)(C)C)c1ccccc1OC(F)F
InChIInChI=1S/C16H23F2NO4S/c1-5-22-14(20)10-12(19-24(21)16(2,3)4)11-8-6-7-9-13(11)23-15(17)18/h6-9,12,15,19H,5,10H2,1-4H3/t12-,24+/m1/s1
InChIKeyOMLQEXLTELHVOX-YYUOZPCZSA-N
XLogP3.33
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.43
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl (3R)-3-[[(S)-tert-butylsulfinyl]amino]-3-[2-(difluoromethoxy)phenyl]propanoate 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 (3R)-3-[[(S)-tert-butylsulfinyl]amino]-3-[2-(difluoromethoxy)phenyl]propanoate?
The IUPAC name of ethyl (3R)-3-[[(S)-tert-butylsulfinyl]amino]-3-[2-(difluoromethoxy)phenyl]propanoate (CID 140747320) is ethyl (3R)-3-[[(S)-tert-butylsulfinyl]amino]-3-[2-(difluoromethoxy)phenyl]propanoate.
What is the SMILES notation for ethyl (3R)-3-[[(S)-tert-butylsulfinyl]amino]-3-[2-(difluoromethoxy)phenyl]propanoate?
The canonical SMILES for ethyl (3R)-3-[[(S)-tert-butylsulfinyl]amino]-3-[2-(difluoromethoxy)phenyl]propanoate is CCOC(=O)C[C@@H](N[S@@](=O)C(C)(C)C)c1ccccc1OC(F)F.
What is the InChIKey of ethyl (3R)-3-[[(S)-tert-butylsulfinyl]amino]-3-[2-(difluoromethoxy)phenyl]propanoate?
The InChIKey is OMLQEXLTELHVOX-YYUOZPCZSA-N. The full InChI is InChI=1S/C16H23F2NO4S/c1-5-22-14(20)10-12(19-24(21)16(2,3)4)11-8-6-7-9-13(11)23-15(17)18/h6-9,12,15,19H,5,10H2,1-4H3/t12-,24+/m1/s1.
What are the key properties of ethyl (3R)-3-[[(S)-tert-butylsulfinyl]amino]-3-[2-(difluoromethoxy)phenyl]propanoate?
ethyl (3R)-3-[[(S)-tert-butylsulfinyl]amino]-3-[2-(difluoromethoxy)phenyl]propanoate has a molecular weight of 363.43 g/mol, XLogP of 3.33, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-[[(S)-tert-butylsulfinyl]amino]-3-[2-(difluoromethoxy)phenyl]propanoate is sourced from PubChem (CID 140747320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).