(2S)-3-phenyl-2-[[3-[4-(trifluoromethyl)phenyl]cyclopentyl]amino]propanoic acid

C21H22F3NO2 — CID 122037539

IUPAC(2S)-3-phenyl-2-[[3-[4-(trifluoromethyl)phenyl]cyclopentyl]amino]propanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)NC1CCC(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C21H22F3NO2/c22-21(23,24)17-9-6-15(7-10-17)16-8-11-18(13-16)25-19(20(26)27)12-14-4-2-1-3-5-14/h1-7,9-10,16,18-19,25H,8,11-13H2,(H,26,27)/t16?,18?,19-/m0/s1
InChIKeyHQQULQJHOGZILW-KVZIAJEVSA-N
MW377.41 g/mol
LogP4.63
Rot. Bonds6

About (2S)-3-phenyl-2-[[3-[4-(trifluoromethyl)phenyl]cyclopentyl]amino]propanoic acid

(2S)-3-phenyl-2-[[3-[4-(trifluoromethyl)phenyl]cyclopentyl]amino]propanoic acid (PubChem CID 122037539) has the molecular formula C21H22F3NO2 and a molecular weight of 377.41 g/mol. Its IUPAC name is (2S)-3-phenyl-2-[[3-[4-(trifluoromethyl)phenyl]cyclopentyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-phenyl-2-[[3-[4-(trifluoromethyl)phenyl]cyclopentyl]amino]propanoic acid
PubChem CID122037539
Molecular FormulaC21H22F3NO2
Molecular Weight377.41 g/mol
Exact Mass377.16
IUPAC Name(2S)-3-phenyl-2-[[3-[4-(trifluoromethyl)phenyl]cyclopentyl]amino]propanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)NC1CCC(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C21H22F3NO2/c22-21(23,24)17-9-6-15(7-10-17)16-8-11-18(13-16)25-19(20(26)27)12-14-4-2-1-3-5-14/h1-7,9-10,16,18-19,25H,8,11-13H2,(H,26,27)/t16?,18?,19-/m0/s1
InChIKeyHQQULQJHOGZILW-KVZIAJEVSA-N
XLogP4.63
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.41
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-[[3-(4-fluorophenyl)cyclobutyl]amino]-3-phenylpropanoic acid
CID 122037960
(2R)-2-[(3-benzylcyclopentyl)amino]-3-phenylpropanoic acid
CID 122037860
(2R)-2-[[3-(3-fluorophenyl)cyclobutyl]amino]-3-phenylpropanoic acid
CID 122037914
(2R)-3-phenyl-2-[(4-propan-2-ylcyclohexyl)amino]propanoic acid
CID 122037958
(2S)-2-[[3-(4-fluorophenyl)cyclopentyl]amino]hexanoic acid
CID 122044721
2-(cyclopropylamino)-3-phenylpropanamide
CID 60796180
(2S)-2-[[3-(3-methyl-2-pyridinyl)cyclohexyl]amino]-3-phenylpropanoic acid
CID 122037559
(2S)-2-[(2-oxooxolan-3-yl)amino]-3-phenylpropanoic acid
CID 18635454
2-(cyclopropylamino)-3-(4-ethylphenyl)propanoic acid
CID 112514377
(2R)-2-[[4-(1,3-dioxoisoindol-2-yl)cyclohexyl]amino]-3-phenylpropanoic acid
CID 122037836
(2S)-2-[(5-methyl-2-propan-2-ylcyclohexyl)amino]-3-phenylpropanoic acid
CID 69148390
(2S)-3-phenyl-2-[4-[4-(trifluoromethyl)phenyl]butan-2-ylamino]propanoic acid
CID 122037540

Frequently Asked Questions

What is the IUPAC name of (2S)-3-phenyl-2-[[3-[4-(trifluoromethyl)phenyl]cyclopentyl]amino]propanoic acid?
The IUPAC name of (2S)-3-phenyl-2-[[3-[4-(trifluoromethyl)phenyl]cyclopentyl]amino]propanoic acid (CID 122037539) is (2S)-3-phenyl-2-[[3-[4-(trifluoromethyl)phenyl]cyclopentyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-phenyl-2-[[3-[4-(trifluoromethyl)phenyl]cyclopentyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-phenyl-2-[[3-[4-(trifluoromethyl)phenyl]cyclopentyl]amino]propanoic acid is O=C(O)[C@H](Cc1ccccc1)NC1CCC(c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of (2S)-3-phenyl-2-[[3-[4-(trifluoromethyl)phenyl]cyclopentyl]amino]propanoic acid?
The InChIKey is HQQULQJHOGZILW-KVZIAJEVSA-N. The full InChI is InChI=1S/C21H22F3NO2/c22-21(23,24)17-9-6-15(7-10-17)16-8-11-18(13-16)25-19(20(26)27)12-14-4-2-1-3-5-14/h1-7,9-10,16,18-19,25H,8,11-13H2,(H,26,27)/t16?,18?,19-/m0/s1.
What are the key properties of (2S)-3-phenyl-2-[[3-[4-(trifluoromethyl)phenyl]cyclopentyl]amino]propanoic acid?
(2S)-3-phenyl-2-[[3-[4-(trifluoromethyl)phenyl]cyclopentyl]amino]propanoic acid has a molecular weight of 377.41 g/mol, XLogP of 4.63, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-phenyl-2-[[3-[4-(trifluoromethyl)phenyl]cyclopentyl]amino]propanoic acid is sourced from PubChem (CID 122037539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).