3-phenyl-2-[(4,4,4-trifluoro-3-phenylbutanoyl)amino]propanoic acid

C19H18F3NO3 — CID 119165660

IUPAC3-phenyl-2-[(4,4,4-trifluoro-3-phenylbutanoyl)amino]propanoic acid
SMILESO=C(CC(c1ccccc1)C(F)(F)F)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C19H18F3NO3/c20-19(21,22)15(14-9-5-2-6-10-14)12-17(24)23-16(18(25)26)11-13-7-3-1-4-8-13/h1-10,15-16H,11-12H2,(H,23,24)(H,25,26)
InChIKeyWVPIDYUVAYDNQA-UHFFFAOYSA-N
MW365.35 g/mol
LogP3.53
Rot. Bonds7

About 3-phenyl-2-[(4,4,4-trifluoro-3-phenylbutanoyl)amino]propanoic acid

3-phenyl-2-[(4,4,4-trifluoro-3-phenylbutanoyl)amino]propanoic acid (PubChem CID 119165660) has the molecular formula C19H18F3NO3 and a molecular weight of 365.35 g/mol. Its IUPAC name is 3-phenyl-2-[(4,4,4-trifluoro-3-phenylbutanoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-phenyl-2-[(4,4,4-trifluoro-3-phenylbutanoyl)amino]propanoic acid
PubChem CID119165660
Molecular FormulaC19H18F3NO3
Molecular Weight365.35 g/mol
Exact Mass365.12
IUPAC Name3-phenyl-2-[(4,4,4-trifluoro-3-phenylbutanoyl)amino]propanoic acid
SMILESO=C(CC(c1ccccc1)C(F)(F)F)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C19H18F3NO3/c20-19(21,22)15(14-9-5-2-6-10-14)12-17(24)23-16(18(25)26)11-13-7-3-1-4-8-13/h1-10,15-16H,11-12H2,(H,23,24)(H,25,26)
InChIKeyWVPIDYUVAYDNQA-UHFFFAOYSA-N
XLogP3.53
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.35
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(E)-2-[(4,4,4-trifluoro-3-phenylbutanoyl)amino]hex-4-enoic acid
CID 120693330
2-amino-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid
CID 67821548
(2S)-3-phenyl-2-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]propanoic acid
CID 58599733
(2S)-2-[3-(4-fluorophenyl)butanoylamino]-3-phenylpropanoic acid
CID 119366490
(2R)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 27154395
(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoic acid;hydrobromide
CID 70545429
(2S)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 22869856
(2S)-3-phenyl-2-[[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]propanoic acid
CID 54566496
2-(3-methylhexanoylamino)-3-phenylpropanoic acid
CID 119165826
2-amino-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid
CID 171324517
2-[[3-(4-bromophenyl)-3-phenylpropanoyl]amino]-3-(4-chlorophenyl)propanoic acid
CID 134280790
(2S)-2-[[2-(2-amino-2-oxoethyl)sulfanylacetyl]amino]-3-phenylpropanoic acid
CID 119366835

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-[(4,4,4-trifluoro-3-phenylbutanoyl)amino]propanoic acid?
The IUPAC name of 3-phenyl-2-[(4,4,4-trifluoro-3-phenylbutanoyl)amino]propanoic acid (CID 119165660) is 3-phenyl-2-[(4,4,4-trifluoro-3-phenylbutanoyl)amino]propanoic acid.
What is the SMILES notation for 3-phenyl-2-[(4,4,4-trifluoro-3-phenylbutanoyl)amino]propanoic acid?
The canonical SMILES for 3-phenyl-2-[(4,4,4-trifluoro-3-phenylbutanoyl)amino]propanoic acid is O=C(CC(c1ccccc1)C(F)(F)F)NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 3-phenyl-2-[(4,4,4-trifluoro-3-phenylbutanoyl)amino]propanoic acid?
The InChIKey is WVPIDYUVAYDNQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3NO3/c20-19(21,22)15(14-9-5-2-6-10-14)12-17(24)23-16(18(25)26)11-13-7-3-1-4-8-13/h1-10,15-16H,11-12H2,(H,23,24)(H,25,26).
What are the key properties of 3-phenyl-2-[(4,4,4-trifluoro-3-phenylbutanoyl)amino]propanoic acid?
3-phenyl-2-[(4,4,4-trifluoro-3-phenylbutanoyl)amino]propanoic acid has a molecular weight of 365.35 g/mol, XLogP of 3.53, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-[(4,4,4-trifluoro-3-phenylbutanoyl)amino]propanoic acid is sourced from PubChem (CID 119165660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).