(2R)-2-amino-3-[diphenyl-[4-(trifluoromethyl)phenyl]methyl]sulfanylpropanoic acid

C23H20F3NO2S — CID 25014747

IUPAC(2R)-2-amino-3-[diphenyl-[4-(trifluoromethyl)phenyl]methyl]sulfanylpropanoic acid
SMILESN[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccc(C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C23H20F3NO2S/c24-23(25,26)19-13-11-18(12-14-19)22(16-7-3-1-4-8-16,17-9-5-2-6-10-17)30-15-20(27)21(28)29/h1-14,20H,15,27H2,(H,28,29)/t20-/m0/s1
InChIKeyWUMHPVXOKHPCMF-FQEVSTJZSA-N
MW431.48 g/mol
LogP5.14
Rot. Bonds7

About (2R)-2-amino-3-[diphenyl-[4-(trifluoromethyl)phenyl]methyl]sulfanylpropanoic acid

(2R)-2-amino-3-[diphenyl-[4-(trifluoromethyl)phenyl]methyl]sulfanylpropanoic acid (PubChem CID 25014747) has the molecular formula C23H20F3NO2S and a molecular weight of 431.48 g/mol. Its IUPAC name is (2R)-2-amino-3-[diphenyl-[4-(trifluoromethyl)phenyl]methyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-[diphenyl-[4-(trifluoromethyl)phenyl]methyl]sulfanylpropanoic acid
PubChem CID25014747
Molecular FormulaC23H20F3NO2S
Molecular Weight431.48 g/mol
Exact Mass431.12
IUPAC Name(2R)-2-amino-3-[diphenyl-[4-(trifluoromethyl)phenyl]methyl]sulfanylpropanoic acid
SMILESN[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccc(C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C23H20F3NO2S/c24-23(25,26)19-13-11-18(12-14-19)22(16-7-3-1-4-8-16,17-9-5-2-6-10-17)30-15-20(27)21(28)29/h1-14,20H,15,27H2,(H,28,29)/t20-/m0/s1
InChIKeyWUMHPVXOKHPCMF-FQEVSTJZSA-N
XLogP5.14
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.48
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[diphenyl-[4-(trifluoromethyl)phenyl]methyl]sulfanylpropanoic acid?
The IUPAC name of (2R)-2-amino-3-[diphenyl-[4-(trifluoromethyl)phenyl]methyl]sulfanylpropanoic acid (CID 25014747) is (2R)-2-amino-3-[diphenyl-[4-(trifluoromethyl)phenyl]methyl]sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-amino-3-[diphenyl-[4-(trifluoromethyl)phenyl]methyl]sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-amino-3-[diphenyl-[4-(trifluoromethyl)phenyl]methyl]sulfanylpropanoic acid is N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccc(C(F)(F)F)cc1)C(=O)O.
What is the InChIKey of (2R)-2-amino-3-[diphenyl-[4-(trifluoromethyl)phenyl]methyl]sulfanylpropanoic acid?
The InChIKey is WUMHPVXOKHPCMF-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H20F3NO2S/c24-23(25,26)19-13-11-18(12-14-19)22(16-7-3-1-4-8-16,17-9-5-2-6-10-17)30-15-20(27)21(28)29/h1-14,20H,15,27H2,(H,28,29)/t20-/m0/s1.
What are the key properties of (2R)-2-amino-3-[diphenyl-[4-(trifluoromethyl)phenyl]methyl]sulfanylpropanoic acid?
(2R)-2-amino-3-[diphenyl-[4-(trifluoromethyl)phenyl]methyl]sulfanylpropanoic acid has a molecular weight of 431.48 g/mol, XLogP of 5.14, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[diphenyl-[4-(trifluoromethyl)phenyl]methyl]sulfanylpropanoic acid is sourced from PubChem (CID 25014747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).