(2R)-2-amino-3-[9-[4-(trifluoromethyl)phenyl]xanthen-9-yl]sulfanylpropanoic acid

C23H18F3NO3S — CID 122195350

IUPAC(2R)-2-amino-3-[9-[4-(trifluoromethyl)phenyl]xanthen-9-yl]sulfanylpropanoic acid
SMILESN[C@@H](CSC1(c2ccc(C(F)(F)F)cc2)c2ccccc2Oc2ccccc21)C(=O)O
InChIInChI=1S/C23H18F3NO3S/c24-23(25,26)15-11-9-14(10-12-15)22(31-13-18(27)21(28)29)16-5-1-3-7-19(16)30-20-8-4-2-6-17(20)22/h1-12,18H,13,27H2,(H,28,29)/t18-/m0/s1
InChIKeyUFLVBAPQKJUKKB-SFHVURJKSA-N
MW445.46 g/mol
LogP5.25
Rot. Bonds5

About (2R)-2-amino-3-[9-[4-(trifluoromethyl)phenyl]xanthen-9-yl]sulfanylpropanoic acid

(2R)-2-amino-3-[9-[4-(trifluoromethyl)phenyl]xanthen-9-yl]sulfanylpropanoic acid (PubChem CID 122195350) has the molecular formula C23H18F3NO3S and a molecular weight of 445.46 g/mol. Its IUPAC name is (2R)-2-amino-3-[9-[4-(trifluoromethyl)phenyl]xanthen-9-yl]sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-[9-[4-(trifluoromethyl)phenyl]xanthen-9-yl]sulfanylpropanoic acid
PubChem CID122195350
Molecular FormulaC23H18F3NO3S
Molecular Weight445.46 g/mol
Exact Mass445.10
IUPAC Name(2R)-2-amino-3-[9-[4-(trifluoromethyl)phenyl]xanthen-9-yl]sulfanylpropanoic acid
SMILESN[C@@H](CSC1(c2ccc(C(F)(F)F)cc2)c2ccccc2Oc2ccccc21)C(=O)O
InChIInChI=1S/C23H18F3NO3S/c24-23(25,26)15-11-9-14(10-12-15)22(31-13-18(27)21(28)29)16-5-1-3-7-19(16)30-20-8-4-2-6-17(20)22/h1-12,18H,13,27H2,(H,28,29)/t18-/m0/s1
InChIKeyUFLVBAPQKJUKKB-SFHVURJKSA-N
XLogP5.25
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.46
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[9-[4-(trifluoromethyl)phenyl]xanthen-9-yl]sulfanylpropanoic acid?
The IUPAC name of (2R)-2-amino-3-[9-[4-(trifluoromethyl)phenyl]xanthen-9-yl]sulfanylpropanoic acid (CID 122195350) is (2R)-2-amino-3-[9-[4-(trifluoromethyl)phenyl]xanthen-9-yl]sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-amino-3-[9-[4-(trifluoromethyl)phenyl]xanthen-9-yl]sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-amino-3-[9-[4-(trifluoromethyl)phenyl]xanthen-9-yl]sulfanylpropanoic acid is N[C@@H](CSC1(c2ccc(C(F)(F)F)cc2)c2ccccc2Oc2ccccc21)C(=O)O.
What is the InChIKey of (2R)-2-amino-3-[9-[4-(trifluoromethyl)phenyl]xanthen-9-yl]sulfanylpropanoic acid?
The InChIKey is UFLVBAPQKJUKKB-SFHVURJKSA-N. The full InChI is InChI=1S/C23H18F3NO3S/c24-23(25,26)15-11-9-14(10-12-15)22(31-13-18(27)21(28)29)16-5-1-3-7-19(16)30-20-8-4-2-6-17(20)22/h1-12,18H,13,27H2,(H,28,29)/t18-/m0/s1.
What are the key properties of (2R)-2-amino-3-[9-[4-(trifluoromethyl)phenyl]xanthen-9-yl]sulfanylpropanoic acid?
(2R)-2-amino-3-[9-[4-(trifluoromethyl)phenyl]xanthen-9-yl]sulfanylpropanoic acid has a molecular weight of 445.46 g/mol, XLogP of 5.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[9-[4-(trifluoromethyl)phenyl]xanthen-9-yl]sulfanylpropanoic acid is sourced from PubChem (CID 122195350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).