tert-butyl (2R)-2-[[2-(2-fluorophenyl)sulfanylacetyl]amino]propanoate

C15H20FNO3S — CID 80999539

IUPACtert-butyl (2R)-2-[[2-(2-fluorophenyl)sulfanylacetyl]amino]propanoate
SMILESC[C@@H](NC(=O)CSc1ccccc1F)C(=O)OC(C)(C)C
InChIInChI=1S/C15H20FNO3S/c1-10(14(19)20-15(2,3)4)17-13(18)9-21-12-8-6-5-7-11(12)16/h5-8,10H,9H2,1-4H3,(H,17,18)/t10-/m1/s1
InChIKeyXLBDECJSOYIXOL-SNVBAGLBSA-N
MW313.39 g/mol
LogP2.76
Rot. Bonds5

About tert-butyl (2R)-2-[[2-(2-fluorophenyl)sulfanylacetyl]amino]propanoate

tert-butyl (2R)-2-[[2-(2-fluorophenyl)sulfanylacetyl]amino]propanoate (PubChem CID 80999539) has the molecular formula C15H20FNO3S and a molecular weight of 313.39 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[2-(2-fluorophenyl)sulfanylacetyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[[2-(2-fluorophenyl)sulfanylacetyl]amino]propanoate
PubChem CID80999539
Molecular FormulaC15H20FNO3S
Molecular Weight313.39 g/mol
Exact Mass313.11
IUPAC Nametert-butyl (2R)-2-[[2-(2-fluorophenyl)sulfanylacetyl]amino]propanoate
SMILESC[C@@H](NC(=O)CSc1ccccc1F)C(=O)OC(C)(C)C
InChIInChI=1S/C15H20FNO3S/c1-10(14(19)20-15(2,3)4)17-13(18)9-21-12-8-6-5-7-11(12)16/h5-8,10H,9H2,1-4H3,(H,17,18)/t10-/m1/s1
InChIKeyXLBDECJSOYIXOL-SNVBAGLBSA-N
XLogP2.76
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-fluorophenyl)sulfanyl-N-[(2-methylpropan-2-yl)oxy]acetamide
CID 82724258
tert-butyl (2R)-2-[(2-pyridin-4-ylsulfanylacetyl)amino]propanoate
CID 81004061
tert-butyl (2R)-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]propanoate
CID 80999213
2-(2-fluorophenyl)sulfanyl-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide
CID 51247307
tert-butyl (2R)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoate
CID 163198765
2-(2-fluorophenyl)sulfanyl-N-[(1R)-1-(furan-2-yl)ethyl]acetamide
CID 95279801
(2S)-2-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-3-hydroxypropanoic acid
CID 61152911
2-(2-fluorophenyl)sulfanyl-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide
CID 103944451
tert-butyl (2R)-2-benzamidopropanoate
CID 81004223
2-(2-fluorophenyl)sulfanyl-N-(3-methyl-2-propan-2-ylbutyl)acetamide
CID 102914295
3-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-2-hydroxy-2-methylpropanoic acid
CID 66172991
2-(2-fluorophenyl)sulfanyl-N-(1-hydroxypentan-3-yl)acetamide
CID 115767175

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[[2-(2-fluorophenyl)sulfanylacetyl]amino]propanoate?
The IUPAC name of tert-butyl (2R)-2-[[2-(2-fluorophenyl)sulfanylacetyl]amino]propanoate (CID 80999539) is tert-butyl (2R)-2-[[2-(2-fluorophenyl)sulfanylacetyl]amino]propanoate.
What is the SMILES notation for tert-butyl (2R)-2-[[2-(2-fluorophenyl)sulfanylacetyl]amino]propanoate?
The canonical SMILES for tert-butyl (2R)-2-[[2-(2-fluorophenyl)sulfanylacetyl]amino]propanoate is C[C@@H](NC(=O)CSc1ccccc1F)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-2-[[2-(2-fluorophenyl)sulfanylacetyl]amino]propanoate?
The InChIKey is XLBDECJSOYIXOL-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H20FNO3S/c1-10(14(19)20-15(2,3)4)17-13(18)9-21-12-8-6-5-7-11(12)16/h5-8,10H,9H2,1-4H3,(H,17,18)/t10-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[[2-(2-fluorophenyl)sulfanylacetyl]amino]propanoate?
tert-butyl (2R)-2-[[2-(2-fluorophenyl)sulfanylacetyl]amino]propanoate has a molecular weight of 313.39 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[[2-(2-fluorophenyl)sulfanylacetyl]amino]propanoate is sourced from PubChem (CID 80999539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).