methyl (2R,3S)-3-[[(R)-tert-butylsulfinyl]amino]-2-fluoro-3-phenylpropanoate

C14H20FNO3S — CID 139087918

IUPACmethyl (2R,3S)-3-[[(R)-tert-butylsulfinyl]amino]-2-fluoro-3-phenylpropanoate
SMILESCOC(=O)[C@H](F)[C@@H](N[S@](=O)C(C)(C)C)c1ccccc1
InChIInChI=1S/C14H20FNO3S/c1-14(2,3)20(18)16-12(11(15)13(17)19-4)10-8-6-5-7-9-10/h5-9,11-12,16H,1-4H3/t11-,12+,20-/m1/s1
InChIKeyZFTKRQYXTXJWEP-XAAFQQQXSA-N
MW301.38 g/mol
LogP2.29
Rot. Bonds5

About methyl (2R,3S)-3-[[(R)-tert-butylsulfinyl]amino]-2-fluoro-3-phenylpropanoate

methyl (2R,3S)-3-[[(R)-tert-butylsulfinyl]amino]-2-fluoro-3-phenylpropanoate (PubChem CID 139087918) has the molecular formula C14H20FNO3S and a molecular weight of 301.38 g/mol. Its IUPAC name is methyl (2R,3S)-3-[[(R)-tert-butylsulfinyl]amino]-2-fluoro-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2R,3S)-3-[[(R)-tert-butylsulfinyl]amino]-2-fluoro-3-phenylpropanoate
PubChem CID139087918
Molecular FormulaC14H20FNO3S
Molecular Weight301.38 g/mol
Exact Mass301.11
IUPAC Namemethyl (2R,3S)-3-[[(R)-tert-butylsulfinyl]amino]-2-fluoro-3-phenylpropanoate
SMILESCOC(=O)[C@H](F)[C@@H](N[S@](=O)C(C)(C)C)c1ccccc1
InChIInChI=1S/C14H20FNO3S/c1-14(2,3)20(18)16-12(11(15)13(17)19-4)10-8-6-5-7-9-10/h5-9,11-12,16H,1-4H3/t11-,12+,20-/m1/s1
InChIKeyZFTKRQYXTXJWEP-XAAFQQQXSA-N
XLogP2.29
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.38
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-3-[[(R)-tert-butylsulfinyl]amino]-2-fluoro-3-phenylpropanoate?
The IUPAC name of methyl (2R,3S)-3-[[(R)-tert-butylsulfinyl]amino]-2-fluoro-3-phenylpropanoate (CID 139087918) is methyl (2R,3S)-3-[[(R)-tert-butylsulfinyl]amino]-2-fluoro-3-phenylpropanoate.
What is the SMILES notation for methyl (2R,3S)-3-[[(R)-tert-butylsulfinyl]amino]-2-fluoro-3-phenylpropanoate?
The canonical SMILES for methyl (2R,3S)-3-[[(R)-tert-butylsulfinyl]amino]-2-fluoro-3-phenylpropanoate is COC(=O)[C@H](F)[C@@H](N[S@](=O)C(C)(C)C)c1ccccc1.
What is the InChIKey of methyl (2R,3S)-3-[[(R)-tert-butylsulfinyl]amino]-2-fluoro-3-phenylpropanoate?
The InChIKey is ZFTKRQYXTXJWEP-XAAFQQQXSA-N. The full InChI is InChI=1S/C14H20FNO3S/c1-14(2,3)20(18)16-12(11(15)13(17)19-4)10-8-6-5-7-9-10/h5-9,11-12,16H,1-4H3/t11-,12+,20-/m1/s1.
What are the key properties of methyl (2R,3S)-3-[[(R)-tert-butylsulfinyl]amino]-2-fluoro-3-phenylpropanoate?
methyl (2R,3S)-3-[[(R)-tert-butylsulfinyl]amino]-2-fluoro-3-phenylpropanoate has a molecular weight of 301.38 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-3-[[(R)-tert-butylsulfinyl]amino]-2-fluoro-3-phenylpropanoate is sourced from PubChem (CID 139087918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).