(2S)-2-[[1-[3-(trifluoromethyl)phenyl]cyclopentanecarbonyl]amino]butanoic acid

C17H20F3NO3 — CID 166239737

IUPAC(2S)-2-[[1-[3-(trifluoromethyl)phenyl]cyclopentanecarbonyl]amino]butanoic acid
SMILESCC[C@H](NC(=O)C1(c2cccc(C(F)(F)F)c2)CCCC1)C(=O)O
InChIInChI=1S/C17H20F3NO3/c1-2-13(14(22)23)21-15(24)16(8-3-4-9-16)11-6-5-7-12(10-11)17(18,19)20/h5-7,10,13H,2-4,8-9H2,1H3,(H,21,24)(H,22,23)/t13-/m0/s1
InChIKeyWZHLEZQBQOGQQR-ZDUSSCGKSA-N
MW343.35 g/mol
LogP3.50
Rot. Bonds5

About (2S)-2-[[1-[3-(trifluoromethyl)phenyl]cyclopentanecarbonyl]amino]butanoic acid

(2S)-2-[[1-[3-(trifluoromethyl)phenyl]cyclopentanecarbonyl]amino]butanoic acid (PubChem CID 166239737) has the molecular formula C17H20F3NO3 and a molecular weight of 343.35 g/mol. Its IUPAC name is (2S)-2-[[1-[3-(trifluoromethyl)phenyl]cyclopentanecarbonyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-[3-(trifluoromethyl)phenyl]cyclopentanecarbonyl]amino]butanoic acid
PubChem CID166239737
Molecular FormulaC17H20F3NO3
Molecular Weight343.35 g/mol
Exact Mass343.14
IUPAC Name(2S)-2-[[1-[3-(trifluoromethyl)phenyl]cyclopentanecarbonyl]amino]butanoic acid
SMILESCC[C@H](NC(=O)C1(c2cccc(C(F)(F)F)c2)CCCC1)C(=O)O
InChIInChI=1S/C17H20F3NO3/c1-2-13(14(22)23)21-15(24)16(8-3-4-9-16)11-6-5-7-12(10-11)17(18,19)20/h5-7,10,13H,2-4,8-9H2,1H3,(H,21,24)(H,22,23)/t13-/m0/s1
InChIKeyWZHLEZQBQOGQQR-ZDUSSCGKSA-N
XLogP3.50
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.35
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[[1-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]hexanoic acid
CID 120614850
3-[[1-[3-(trifluoromethyl)phenyl]cyclopentanecarbonyl]amino]propanoic acid
CID 119177258
N-methylsulfonyl-1-[3-(trifluoromethyl)phenyl]cyclopentane-1-carboxamide
CID 146154637
2-[[3-(trifluoromethyl)benzoyl]amino]butanoic acid
CID 43387176
2-methyl-3-[4-[[1-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]phenyl]propanoic acid
CID 120540782
2-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]butanoic acid
CID 61180903
2-[(1-phenylcyclobutanecarbonyl)amino]pentanoic acid
CID 43630836
2-[1-[3-(trifluoromethyl)phenyl]cyclobutyl]acetic acid
CID 66748836
N-(2-amino-1-cyclopropylethyl)-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide;hydrochloride
CID 119617772
N-piperidin-4-yl-1-[3-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide
CID 119387498
N-(furan-3-ylmethyl)-1-[3-(trifluoromethyl)phenyl]cyclopentane-1-carboxamide
CID 51123307
N-methyl-3-[[[1-[3-(trifluoromethyl)phenyl]cyclopentanecarbonyl]amino]methyl]benzamide
CID 33205383

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-[3-(trifluoromethyl)phenyl]cyclopentanecarbonyl]amino]butanoic acid?
The IUPAC name of (2S)-2-[[1-[3-(trifluoromethyl)phenyl]cyclopentanecarbonyl]amino]butanoic acid (CID 166239737) is (2S)-2-[[1-[3-(trifluoromethyl)phenyl]cyclopentanecarbonyl]amino]butanoic acid.
What is the SMILES notation for (2S)-2-[[1-[3-(trifluoromethyl)phenyl]cyclopentanecarbonyl]amino]butanoic acid?
The canonical SMILES for (2S)-2-[[1-[3-(trifluoromethyl)phenyl]cyclopentanecarbonyl]amino]butanoic acid is CC[C@H](NC(=O)C1(c2cccc(C(F)(F)F)c2)CCCC1)C(=O)O.
What is the InChIKey of (2S)-2-[[1-[3-(trifluoromethyl)phenyl]cyclopentanecarbonyl]amino]butanoic acid?
The InChIKey is WZHLEZQBQOGQQR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H20F3NO3/c1-2-13(14(22)23)21-15(24)16(8-3-4-9-16)11-6-5-7-12(10-11)17(18,19)20/h5-7,10,13H,2-4,8-9H2,1H3,(H,21,24)(H,22,23)/t13-/m0/s1.
What are the key properties of (2S)-2-[[1-[3-(trifluoromethyl)phenyl]cyclopentanecarbonyl]amino]butanoic acid?
(2S)-2-[[1-[3-(trifluoromethyl)phenyl]cyclopentanecarbonyl]amino]butanoic acid has a molecular weight of 343.35 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-[3-(trifluoromethyl)phenyl]cyclopentanecarbonyl]amino]butanoic acid is sourced from PubChem (CID 166239737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).