(2R)-2-amino-3-[[2-[3-(trifluoromethyl)phenyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]sulfanyl]propanoic acid

C25H22F3NO2S — CID 122195344

IUPAC(2R)-2-amino-3-[[2-[3-(trifluoromethyl)phenyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]sulfanyl]propanoic acid
SMILESN[C@@H](CSC1(c2cccc(C(F)(F)F)c2)c2ccccc2CCc2ccccc21)C(=O)O
InChIInChI=1S/C25H22F3NO2S/c26-25(27,28)19-9-5-8-18(14-19)24(32-15-22(29)23(30)31)20-10-3-1-6-16(20)12-13-17-7-2-4-11-21(17)24/h1-11,14,22H,12-13,15,29H2,(H,30,31)/t22-/m0/s1
InChIKeyDODOYAOQISACCJ-QFIPXVFZSA-N
MW457.52 g/mol
LogP5.24
Rot. Bonds5

About (2R)-2-amino-3-[[2-[3-(trifluoromethyl)phenyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]sulfanyl]propanoic acid

(2R)-2-amino-3-[[2-[3-(trifluoromethyl)phenyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]sulfanyl]propanoic acid (PubChem CID 122195344) has the molecular formula C25H22F3NO2S and a molecular weight of 457.52 g/mol. Its IUPAC name is (2R)-2-amino-3-[[2-[3-(trifluoromethyl)phenyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-[[2-[3-(trifluoromethyl)phenyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]sulfanyl]propanoic acid
PubChem CID122195344
Molecular FormulaC25H22F3NO2S
Molecular Weight457.52 g/mol
Exact Mass457.13
IUPAC Name(2R)-2-amino-3-[[2-[3-(trifluoromethyl)phenyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]sulfanyl]propanoic acid
SMILESN[C@@H](CSC1(c2cccc(C(F)(F)F)c2)c2ccccc2CCc2ccccc21)C(=O)O
InChIInChI=1S/C25H22F3NO2S/c26-25(27,28)19-9-5-8-18(14-19)24(32-15-22(29)23(30)31)20-10-3-1-6-16(20)12-13-17-7-2-4-11-21(17)24/h1-11,14,22H,12-13,15,29H2,(H,30,31)/t22-/m0/s1
InChIKeyDODOYAOQISACCJ-QFIPXVFZSA-N
XLogP5.24
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.52
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R)-2-amino-3-[[2-[3-(trifluoromethyl)phenyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]sulfanyl]propanoic acid with MolForge

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Related Compounds

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2-[1-[3-(trifluoromethyl)phenyl]cyclobutyl]acetic acid
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N-(2-amino-2-phenylethyl)-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide;hydrochloride
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CID 95983115
1-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 71782220
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(2S)-2-[[1-[3-(trifluoromethyl)phenyl]cyclopentanecarbonyl]amino]butanoic acid
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2-amino-2-[1-[3-(trifluoromethyl)phenyl]cyclopropyl]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[[2-[3-(trifluoromethyl)phenyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]sulfanyl]propanoic acid?
The IUPAC name of (2R)-2-amino-3-[[2-[3-(trifluoromethyl)phenyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]sulfanyl]propanoic acid (CID 122195344) is (2R)-2-amino-3-[[2-[3-(trifluoromethyl)phenyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]sulfanyl]propanoic acid.
What is the SMILES notation for (2R)-2-amino-3-[[2-[3-(trifluoromethyl)phenyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]sulfanyl]propanoic acid?
The canonical SMILES for (2R)-2-amino-3-[[2-[3-(trifluoromethyl)phenyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]sulfanyl]propanoic acid is N[C@@H](CSC1(c2cccc(C(F)(F)F)c2)c2ccccc2CCc2ccccc21)C(=O)O.
What is the InChIKey of (2R)-2-amino-3-[[2-[3-(trifluoromethyl)phenyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]sulfanyl]propanoic acid?
The InChIKey is DODOYAOQISACCJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H22F3NO2S/c26-25(27,28)19-9-5-8-18(14-19)24(32-15-22(29)23(30)31)20-10-3-1-6-16(20)12-13-17-7-2-4-11-21(17)24/h1-11,14,22H,12-13,15,29H2,(H,30,31)/t22-/m0/s1.
What are the key properties of (2R)-2-amino-3-[[2-[3-(trifluoromethyl)phenyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]sulfanyl]propanoic acid?
(2R)-2-amino-3-[[2-[3-(trifluoromethyl)phenyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]sulfanyl]propanoic acid has a molecular weight of 457.52 g/mol, XLogP of 5.24, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[[2-[3-(trifluoromethyl)phenyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]sulfanyl]propanoic acid is sourced from PubChem (CID 122195344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).