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

CID 95526
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CID 2723735
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CID 4857152
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CID 47069933
CID 47069933
CID 51072682
CID 51072682
CID 61136612
CID 61136612
CID 61136773
CID 61136773
CID 92918863
CID 92918863
CID 36691342
CID 36691342
CID 40427205
CID 40427205
CID 146165372
CID 146165372

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).