3-benzylsulfanyl-2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoic acid

C13H14F3NO3S — CID 21479575

IUPAC3-benzylsulfanyl-2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoic acid
SMILESCN(C(=O)C(F)(F)F)C(CSCc1ccccc1)C(=O)O
InChIInChI=1S/C13H14F3NO3S/c1-17(12(20)13(14,15)16)10(11(18)19)8-21-7-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,18,19)
InChIKeyVPNAJRUBYPKONO-UHFFFAOYSA-N
MW321.32 g/mol
LogP2.39
Rot. Bonds6

About 3-benzylsulfanyl-2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoic acid

3-benzylsulfanyl-2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoic acid (PubChem CID 21479575) has the molecular formula C13H14F3NO3S and a molecular weight of 321.32 g/mol. Its IUPAC name is 3-benzylsulfanyl-2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoic acid.

Molecular Properties

Compound Name3-benzylsulfanyl-2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoic acid
PubChem CID21479575
Molecular FormulaC13H14F3NO3S
Molecular Weight321.32 g/mol
Exact Mass321.06
IUPAC Name3-benzylsulfanyl-2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoic acid
SMILESCN(C(=O)C(F)(F)F)C(CSCc1ccccc1)C(=O)O
InChIInChI=1S/C13H14F3NO3S/c1-17(12(20)13(14,15)16)10(11(18)19)8-21-7-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,18,19)
InChIKeyVPNAJRUBYPKONO-UHFFFAOYSA-N
XLogP2.39
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.32
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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(2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
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tert-butyl N-[(2S)-1-benzylsulfanyl-3-hydroxypropan-2-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoic acid?
The IUPAC name of 3-benzylsulfanyl-2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoic acid (CID 21479575) is 3-benzylsulfanyl-2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoic acid.
What is the SMILES notation for 3-benzylsulfanyl-2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoic acid?
The canonical SMILES for 3-benzylsulfanyl-2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoic acid is CN(C(=O)C(F)(F)F)C(CSCc1ccccc1)C(=O)O.
What is the InChIKey of 3-benzylsulfanyl-2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoic acid?
The InChIKey is VPNAJRUBYPKONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO3S/c1-17(12(20)13(14,15)16)10(11(18)19)8-21-7-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,18,19).
What are the key properties of 3-benzylsulfanyl-2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoic acid?
3-benzylsulfanyl-2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoic acid has a molecular weight of 321.32 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoic acid is sourced from PubChem (CID 21479575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).