(2R,3S)-3-[[(R)-tert-butylsulfinyl]amino]-2-fluoro-3-[2-fluoro-5-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]propanoic acid

C19H19F5N2O4S — CID 163210707

IUPAC(2R,3S)-3-[[(R)-tert-butylsulfinyl]amino]-2-fluoro-3-[2-fluoro-5-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]propanoic acid
SMILESCC(C)(C)[S@@](=O)N[C@@H](c1cc(Oc2ccc(C(F)(F)F)nc2)ccc1F)[C@@H](F)C(=O)O
InChIInChI=1S/C19H19F5N2O4S/c1-18(2,3)31(29)26-16(15(21)17(27)28)12-8-10(4-6-13(12)20)30-11-5-7-14(25-9-11)19(22,23)24/h4-9,15-16,26H,1-3H3,(H,27,28)/t15-,16+,31-/m1/s1
InChIKeyRTQUTNPOPPNKSP-CTELLCAISA-N
MW466.43 g/mol
LogP4.55
Rot. Bonds7

About (2R,3S)-3-[[(R)-tert-butylsulfinyl]amino]-2-fluoro-3-[2-fluoro-5-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]propanoic acid

(2R,3S)-3-[[(R)-tert-butylsulfinyl]amino]-2-fluoro-3-[2-fluoro-5-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]propanoic acid (PubChem CID 163210707) has the molecular formula C19H19F5N2O4S and a molecular weight of 466.43 g/mol. Its IUPAC name is (2R,3S)-3-[[(R)-tert-butylsulfinyl]amino]-2-fluoro-3-[2-fluoro-5-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2R,3S)-3-[[(R)-tert-butylsulfinyl]amino]-2-fluoro-3-[2-fluoro-5-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]propanoic acid
PubChem CID163210707
Molecular FormulaC19H19F5N2O4S
Molecular Weight466.43 g/mol
Exact Mass466.10
IUPAC Name(2R,3S)-3-[[(R)-tert-butylsulfinyl]amino]-2-fluoro-3-[2-fluoro-5-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]propanoic acid
SMILESCC(C)(C)[S@@](=O)N[C@@H](c1cc(Oc2ccc(C(F)(F)F)nc2)ccc1F)[C@@H](F)C(=O)O
InChIInChI=1S/C19H19F5N2O4S/c1-18(2,3)31(29)26-16(15(21)17(27)28)12-8-10(4-6-13(12)20)30-11-5-7-14(25-9-11)19(22,23)24/h4-9,15-16,26H,1-3H3,(H,27,28)/t15-,16+,31-/m1/s1
InChIKeyRTQUTNPOPPNKSP-CTELLCAISA-N
XLogP4.55
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.43
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-[[(R)-tert-butylsulfinyl]amino]-2-fluoro-3-[2-fluoro-5-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]propanoic acid?
The IUPAC name of (2R,3S)-3-[[(R)-tert-butylsulfinyl]amino]-2-fluoro-3-[2-fluoro-5-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]propanoic acid (CID 163210707) is (2R,3S)-3-[[(R)-tert-butylsulfinyl]amino]-2-fluoro-3-[2-fluoro-5-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]propanoic acid.
What is the SMILES notation for (2R,3S)-3-[[(R)-tert-butylsulfinyl]amino]-2-fluoro-3-[2-fluoro-5-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]propanoic acid?
The canonical SMILES for (2R,3S)-3-[[(R)-tert-butylsulfinyl]amino]-2-fluoro-3-[2-fluoro-5-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]propanoic acid is CC(C)(C)[S@@](=O)N[C@@H](c1cc(Oc2ccc(C(F)(F)F)nc2)ccc1F)[C@@H](F)C(=O)O.
What is the InChIKey of (2R,3S)-3-[[(R)-tert-butylsulfinyl]amino]-2-fluoro-3-[2-fluoro-5-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]propanoic acid?
The InChIKey is RTQUTNPOPPNKSP-CTELLCAISA-N. The full InChI is InChI=1S/C19H19F5N2O4S/c1-18(2,3)31(29)26-16(15(21)17(27)28)12-8-10(4-6-13(12)20)30-11-5-7-14(25-9-11)19(22,23)24/h4-9,15-16,26H,1-3H3,(H,27,28)/t15-,16+,31-/m1/s1.
What are the key properties of (2R,3S)-3-[[(R)-tert-butylsulfinyl]amino]-2-fluoro-3-[2-fluoro-5-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]propanoic acid?
(2R,3S)-3-[[(R)-tert-butylsulfinyl]amino]-2-fluoro-3-[2-fluoro-5-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]propanoic acid has a molecular weight of 466.43 g/mol, XLogP of 4.55, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-[[(R)-tert-butylsulfinyl]amino]-2-fluoro-3-[2-fluoro-5-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]propanoic acid is sourced from PubChem (CID 163210707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).