(2S)-3-(4-thiophen-3-ylphenyl)-2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid

C27H20F3NO3S — CID 58717876

IUPAC(2S)-3-(4-thiophen-3-ylphenyl)-2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(-c2ccsc2)cc1)C(=O)O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C27H20F3NO3S/c28-27(29,30)23-11-9-19(10-12-23)18-5-7-21(8-6-18)25(32)31-24(26(33)34)15-17-1-3-20(4-2-17)22-13-14-35-16-22/h1-14,16,24H,15H2,(H,31,32)(H,33,34)/t24-/m0/s1
InChIKeyAKQGXFDJIWTNMM-DEOSSOPVSA-N
MW495.52 g/mol
LogP6.53
Rot. Bonds7

About (2S)-3-(4-thiophen-3-ylphenyl)-2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid

(2S)-3-(4-thiophen-3-ylphenyl)-2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid (PubChem CID 58717876) has the molecular formula C27H20F3NO3S and a molecular weight of 495.52 g/mol. Its IUPAC name is (2S)-3-(4-thiophen-3-ylphenyl)-2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-thiophen-3-ylphenyl)-2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid
PubChem CID58717876
Molecular FormulaC27H20F3NO3S
Molecular Weight495.52 g/mol
Exact Mass495.11
IUPAC Name(2S)-3-(4-thiophen-3-ylphenyl)-2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(-c2ccsc2)cc1)C(=O)O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C27H20F3NO3S/c28-27(29,30)23-11-9-19(10-12-23)18-5-7-21(8-6-18)25(32)31-24(26(33)34)15-17-1-3-20(4-2-17)22-13-14-35-16-22/h1-14,16,24H,15H2,(H,31,32)(H,33,34)/t24-/m0/s1
InChIKeyAKQGXFDJIWTNMM-DEOSSOPVSA-N
XLogP6.53
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.52
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-3-[4-(4-aminophenyl)phenyl]-2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid
CID 58718001
(2S)-2-[[4-[3,5-bis(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 58717566
(2S)-3-[4-(4-phenoxyphenyl)phenyl]-2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid
CID 58718059
2-[(4-bromobenzoyl)amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 135315144
(2S)-3-(4-phenylphenyl)-2-[[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid
CID 58718027
2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid
CID 123432770
2-[(4-tert-butylbenzoyl)amino]-3-thiophen-3-ylpropanoic acid
CID 163988488
(2S)-3-[(4-phenylphenyl)methylamino]-2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid
CID 58717904
2-[[4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 3417680
(2S)-4-hydroxy-2-[[4-(trifluoromethyl)benzoyl]amino]butanoic acid
CID 107821860
(2S)-2-(ethylamino)-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 175779531
3-(4-fluorophenyl)-2-[(4-methylbenzoyl)amino]propanoic acid
CID 132893045

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-thiophen-3-ylphenyl)-2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-(4-thiophen-3-ylphenyl)-2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid (CID 58717876) is (2S)-3-(4-thiophen-3-ylphenyl)-2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-(4-thiophen-3-ylphenyl)-2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-(4-thiophen-3-ylphenyl)-2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid is O=C(N[C@@H](Cc1ccc(-c2ccsc2)cc1)C(=O)O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of (2S)-3-(4-thiophen-3-ylphenyl)-2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid?
The InChIKey is AKQGXFDJIWTNMM-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H20F3NO3S/c28-27(29,30)23-11-9-19(10-12-23)18-5-7-21(8-6-18)25(32)31-24(26(33)34)15-17-1-3-20(4-2-17)22-13-14-35-16-22/h1-14,16,24H,15H2,(H,31,32)(H,33,34)/t24-/m0/s1.
What are the key properties of (2S)-3-(4-thiophen-3-ylphenyl)-2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid?
(2S)-3-(4-thiophen-3-ylphenyl)-2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid has a molecular weight of 495.52 g/mol, XLogP of 6.53, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-thiophen-3-ylphenyl)-2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 58717876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).