(2S)-3-phenyl-2-[4-[4-(trifluoromethyl)phenyl]butan-2-ylamino]propanoic acid

C20H22F3NO2 — CID 122037540

IUPAC(2S)-3-phenyl-2-[4-[4-(trifluoromethyl)phenyl]butan-2-ylamino]propanoic acid
SMILESCC(CCc1ccc(C(F)(F)F)cc1)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C20H22F3NO2/c1-14(7-8-15-9-11-17(12-10-15)20(21,22)23)24-18(19(25)26)13-16-5-3-2-4-6-16/h2-6,9-12,14,18,24H,7-8,13H2,1H3,(H,25,26)/t14?,18-/m0/s1
InChIKeyVSAXTHPYYNGPQM-IBYPIGCZSA-N
MW365.40 g/mol
LogP4.31
Rot. Bonds8

About (2S)-3-phenyl-2-[4-[4-(trifluoromethyl)phenyl]butan-2-ylamino]propanoic acid

(2S)-3-phenyl-2-[4-[4-(trifluoromethyl)phenyl]butan-2-ylamino]propanoic acid (PubChem CID 122037540) has the molecular formula C20H22F3NO2 and a molecular weight of 365.40 g/mol. Its IUPAC name is (2S)-3-phenyl-2-[4-[4-(trifluoromethyl)phenyl]butan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-phenyl-2-[4-[4-(trifluoromethyl)phenyl]butan-2-ylamino]propanoic acid
PubChem CID122037540
Molecular FormulaC20H22F3NO2
Molecular Weight365.40 g/mol
Exact Mass365.16
IUPAC Name(2S)-3-phenyl-2-[4-[4-(trifluoromethyl)phenyl]butan-2-ylamino]propanoic acid
SMILESCC(CCc1ccc(C(F)(F)F)cc1)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C20H22F3NO2/c1-14(7-8-15-9-11-17(12-10-15)20(21,22)23)24-18(19(25)26)13-16-5-3-2-4-6-16/h2-6,9-12,14,18,24H,7-8,13H2,1H3,(H,25,26)/t14?,18-/m0/s1
InChIKeyVSAXTHPYYNGPQM-IBYPIGCZSA-N
XLogP4.31
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.40
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (2S)-3-phenyl-2-[4-[4-(trifluoromethyl)phenyl]butan-2-ylamino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-4-[4-(trifluoromethyl)phenyl]butanoic acid
CID 81007800
(2S)-2-(5-methylhexan-2-ylamino)-3-phenylpropanoic acid
CID 122037626
2-(4-phenylbutan-2-ylamino)butanoic acid
CID 64669361
(2S)-2-[(4-methyl-1-oxo-1-phenylmethoxypentan-2-yl)amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 162539625
(2S)-2-[4-[3-(trifluoromethyl)phenyl]butan-2-ylamino]hexanoic acid
CID 122044784
(2R)-2-[1-[4-(trifluoromethyl)phenyl]propan-2-ylamino]propanoic acid
CID 122038148
(2S)-2-(ethylamino)-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 175779531
(2S)-2-amino-3-phenyl-N-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]propanamide
CID 119294899
(2S)-2-[1-(4-chlorophenyl)propan-2-ylamino]-3-phenylpropanoic acid
CID 122037636
(2S)-2-(6-methylhept-5-en-2-ylamino)-3-phenylpropanoic acid
CID 122037703
(2S)-2-(4-cyclohexylbutan-2-ylamino)-3-phenylpropanoic acid
CID 122037642
[(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 4-(trifluoromethyl)benzoate
CID 7859898

Frequently Asked Questions

What is the IUPAC name of (2S)-3-phenyl-2-[4-[4-(trifluoromethyl)phenyl]butan-2-ylamino]propanoic acid?
The IUPAC name of (2S)-3-phenyl-2-[4-[4-(trifluoromethyl)phenyl]butan-2-ylamino]propanoic acid (CID 122037540) is (2S)-3-phenyl-2-[4-[4-(trifluoromethyl)phenyl]butan-2-ylamino]propanoic acid.
What is the SMILES notation for (2S)-3-phenyl-2-[4-[4-(trifluoromethyl)phenyl]butan-2-ylamino]propanoic acid?
The canonical SMILES for (2S)-3-phenyl-2-[4-[4-(trifluoromethyl)phenyl]butan-2-ylamino]propanoic acid is CC(CCc1ccc(C(F)(F)F)cc1)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-3-phenyl-2-[4-[4-(trifluoromethyl)phenyl]butan-2-ylamino]propanoic acid?
The InChIKey is VSAXTHPYYNGPQM-IBYPIGCZSA-N. The full InChI is InChI=1S/C20H22F3NO2/c1-14(7-8-15-9-11-17(12-10-15)20(21,22)23)24-18(19(25)26)13-16-5-3-2-4-6-16/h2-6,9-12,14,18,24H,7-8,13H2,1H3,(H,25,26)/t14?,18-/m0/s1.
What are the key properties of (2S)-3-phenyl-2-[4-[4-(trifluoromethyl)phenyl]butan-2-ylamino]propanoic acid?
(2S)-3-phenyl-2-[4-[4-(trifluoromethyl)phenyl]butan-2-ylamino]propanoic acid has a molecular weight of 365.40 g/mol, XLogP of 4.31, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-phenyl-2-[4-[4-(trifluoromethyl)phenyl]butan-2-ylamino]propanoic acid is sourced from PubChem (CID 122037540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).