[(2S)-2-[[(S)-tert-butylsulfinyl]amino]-3,3-difluoropropyl] 2,2-dimethylpropanoate

C12H23F2NO3S — CID 171590277

IUPAC[(2S)-2-[[(S)-tert-butylsulfinyl]amino]-3,3-difluoropropyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC[C@H](N[S@@](=O)C(C)(C)C)C(F)F
InChIInChI=1S/C12H23F2NO3S/c1-11(2,3)10(16)18-7-8(9(13)14)15-19(17)12(4,5)6/h8-9,15H,7H2,1-6H3/t8-,19-/m0/s1
InChIKeyRIUPBRWEIBCLAC-RLBGWGEZSA-N
MW299.38 g/mol
LogP2.26
Rot. Bonds5

About [(2S)-2-[[(S)-tert-butylsulfinyl]amino]-3,3-difluoropropyl] 2,2-dimethylpropanoate

[(2S)-2-[[(S)-tert-butylsulfinyl]amino]-3,3-difluoropropyl] 2,2-dimethylpropanoate (PubChem CID 171590277) has the molecular formula C12H23F2NO3S and a molecular weight of 299.38 g/mol. Its IUPAC name is [(2S)-2-[[(S)-tert-butylsulfinyl]amino]-3,3-difluoropropyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2S)-2-[[(S)-tert-butylsulfinyl]amino]-3,3-difluoropropyl] 2,2-dimethylpropanoate
PubChem CID171590277
Molecular FormulaC12H23F2NO3S
Molecular Weight299.38 g/mol
Exact Mass299.14
IUPAC Name[(2S)-2-[[(S)-tert-butylsulfinyl]amino]-3,3-difluoropropyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC[C@H](N[S@@](=O)C(C)(C)C)C(F)F
InChIInChI=1S/C12H23F2NO3S/c1-11(2,3)10(16)18-7-8(9(13)14)15-19(17)12(4,5)6/h8-9,15H,7H2,1-6H3/t8-,19-/m0/s1
InChIKeyRIUPBRWEIBCLAC-RLBGWGEZSA-N
XLogP2.26
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[(S)-tert-butylsulfinyl]amino]-3,3-difluoropropyl] 2,2-dimethylpropanoate?
The IUPAC name of [(2S)-2-[[(S)-tert-butylsulfinyl]amino]-3,3-difluoropropyl] 2,2-dimethylpropanoate (CID 171590277) is [(2S)-2-[[(S)-tert-butylsulfinyl]amino]-3,3-difluoropropyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2S)-2-[[(S)-tert-butylsulfinyl]amino]-3,3-difluoropropyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2S)-2-[[(S)-tert-butylsulfinyl]amino]-3,3-difluoropropyl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC[C@H](N[S@@](=O)C(C)(C)C)C(F)F.
What is the InChIKey of [(2S)-2-[[(S)-tert-butylsulfinyl]amino]-3,3-difluoropropyl] 2,2-dimethylpropanoate?
The InChIKey is RIUPBRWEIBCLAC-RLBGWGEZSA-N. The full InChI is InChI=1S/C12H23F2NO3S/c1-11(2,3)10(16)18-7-8(9(13)14)15-19(17)12(4,5)6/h8-9,15H,7H2,1-6H3/t8-,19-/m0/s1.
What are the key properties of [(2S)-2-[[(S)-tert-butylsulfinyl]amino]-3,3-difluoropropyl] 2,2-dimethylpropanoate?
[(2S)-2-[[(S)-tert-butylsulfinyl]amino]-3,3-difluoropropyl] 2,2-dimethylpropanoate has a molecular weight of 299.38 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[[(S)-tert-butylsulfinyl]amino]-3,3-difluoropropyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 171590277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).