(2S)-2-amino-N-[4-benzylsulfanyl-3-(trifluoromethyl)phenyl]-3-phenylpropanamide

C23H21F3N2OS — CID 165122102

IUPAC(2S)-2-amino-N-[4-benzylsulfanyl-3-(trifluoromethyl)phenyl]-3-phenylpropanamide
SMILESN[C@@H](Cc1ccccc1)C(=O)Nc1ccc(SCc2ccccc2)c(C(F)(F)F)c1
InChIInChI=1S/C23H21F3N2OS/c24-23(25,26)19-14-18(11-12-21(19)30-15-17-9-5-2-6-10-17)28-22(29)20(27)13-16-7-3-1-4-8-16/h1-12,14,20H,13,15,27H2,(H,28,29)/t20-/m0/s1
InChIKeyOMOCFBWPMSMILS-FQEVSTJZSA-N
MW430.50 g/mol
LogP5.51
Rot. Bonds7

About (2S)-2-amino-N-[4-benzylsulfanyl-3-(trifluoromethyl)phenyl]-3-phenylpropanamide

(2S)-2-amino-N-[4-benzylsulfanyl-3-(trifluoromethyl)phenyl]-3-phenylpropanamide (PubChem CID 165122102) has the molecular formula C23H21F3N2OS and a molecular weight of 430.50 g/mol. Its IUPAC name is (2S)-2-amino-N-[4-benzylsulfanyl-3-(trifluoromethyl)phenyl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[4-benzylsulfanyl-3-(trifluoromethyl)phenyl]-3-phenylpropanamide
PubChem CID165122102
Molecular FormulaC23H21F3N2OS
Molecular Weight430.50 g/mol
Exact Mass430.13
IUPAC Name(2S)-2-amino-N-[4-benzylsulfanyl-3-(trifluoromethyl)phenyl]-3-phenylpropanamide
SMILESN[C@@H](Cc1ccccc1)C(=O)Nc1ccc(SCc2ccccc2)c(C(F)(F)F)c1
InChIInChI=1S/C23H21F3N2OS/c24-23(25,26)19-14-18(11-12-21(19)30-15-17-9-5-2-6-10-17)28-22(29)20(27)13-16-7-3-1-4-8-16/h1-12,14,20H,13,15,27H2,(H,28,29)/t20-/m0/s1
InChIKeyOMOCFBWPMSMILS-FQEVSTJZSA-N
XLogP5.51
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.50
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-N-(4-benzylsulfanyl-3-hydroxyphenyl)-3-phenylpropanamide;hydrochloride
CID 174204840
2-amino-N-(4-benzylsulfanyl-3-methoxyphenyl)-3-phenylpropanamide;ethane
CID 156652623
(2S)-2-amino-N-(3-fluorophenyl)-3-phenylpropanamide
CID 22691298
2-amino-N-naphthalen-2-yl-3-phenylpropanamide
CID 577793
4-[(2-amino-3-phenylpropanoyl)amino]benzoic acid
CID 22161473
2-amino-N-(3-chloro-4-methylsulfanylphenyl)-3-phenylpropanamide
CID 156652616
(2R)-2-amino-N-(4-fluoro-3-methylphenyl)-3-phenylpropanamide
CID 78917568
(2S)-N-(3-acetamidophenyl)-2-amino-3-phenylpropanamide
CID 22691247
4-[[(2S)-2-amino-3-phenylpropanoyl]amino]benzoic acid;hydrochloride
CID 175395798
2-amino-N-(3,5-difluorophenyl)-3-phenylpropanamide
CID 24703610
(2S)-2-amino-N-(4-tert-butylphenyl)-3-phenylpropanamide
CID 22691217
(2S)-2-amino-N-(6-fluoro-3-pyridinyl)-3-phenylpropanamide
CID 103794914

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[4-benzylsulfanyl-3-(trifluoromethyl)phenyl]-3-phenylpropanamide?
The IUPAC name of (2S)-2-amino-N-[4-benzylsulfanyl-3-(trifluoromethyl)phenyl]-3-phenylpropanamide (CID 165122102) is (2S)-2-amino-N-[4-benzylsulfanyl-3-(trifluoromethyl)phenyl]-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-amino-N-[4-benzylsulfanyl-3-(trifluoromethyl)phenyl]-3-phenylpropanamide?
The canonical SMILES for (2S)-2-amino-N-[4-benzylsulfanyl-3-(trifluoromethyl)phenyl]-3-phenylpropanamide is N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(SCc2ccccc2)c(C(F)(F)F)c1.
What is the InChIKey of (2S)-2-amino-N-[4-benzylsulfanyl-3-(trifluoromethyl)phenyl]-3-phenylpropanamide?
The InChIKey is OMOCFBWPMSMILS-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H21F3N2OS/c24-23(25,26)19-14-18(11-12-21(19)30-15-17-9-5-2-6-10-17)28-22(29)20(27)13-16-7-3-1-4-8-16/h1-12,14,20H,13,15,27H2,(H,28,29)/t20-/m0/s1.
What are the key properties of (2S)-2-amino-N-[4-benzylsulfanyl-3-(trifluoromethyl)phenyl]-3-phenylpropanamide?
(2S)-2-amino-N-[4-benzylsulfanyl-3-(trifluoromethyl)phenyl]-3-phenylpropanamide has a molecular weight of 430.50 g/mol, XLogP of 5.51, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[4-benzylsulfanyl-3-(trifluoromethyl)phenyl]-3-phenylpropanamide is sourced from PubChem (CID 165122102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).