(2S)-2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]pentanoic acid

C13H20F3NO3 — CID 107564252

IUPAC(2S)-2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]pentanoic acid
SMILESCCC[C@H](NC(=O)C1CCCCC1C(F)(F)F)C(=O)O
InChIInChI=1S/C13H20F3NO3/c1-2-5-10(12(19)20)17-11(18)8-6-3-4-7-9(8)13(14,15)16/h8-10H,2-7H2,1H3,(H,17,18)(H,19,20)/t8?,9?,10-/m0/s1
InChIKeyWSKVUWBUGSZXJE-RTBKNWGFSA-N
MW295.30 g/mol
LogP2.72
Rot. Bonds5

About (2S)-2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]pentanoic acid

(2S)-2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]pentanoic acid (PubChem CID 107564252) has the molecular formula C13H20F3NO3 and a molecular weight of 295.30 g/mol. Its IUPAC name is (2S)-2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]pentanoic acid
PubChem CID107564252
Molecular FormulaC13H20F3NO3
Molecular Weight295.30 g/mol
Exact Mass295.14
IUPAC Name(2S)-2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]pentanoic acid
SMILESCCC[C@H](NC(=O)C1CCCCC1C(F)(F)F)C(=O)O
InChIInChI=1S/C13H20F3NO3/c1-2-5-10(12(19)20)17-11(18)8-6-3-4-7-9(8)13(14,15)16/h8-10H,2-7H2,1H3,(H,17,18)(H,19,20)/t8?,9?,10-/m0/s1
InChIKeyWSKVUWBUGSZXJE-RTBKNWGFSA-N
XLogP2.72
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]hexanoic acid
CID 104544073
2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid
CID 112700765
(2R)-4-methylsulfanyl-2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid
CID 104906468
(2S)-4-methylsulfanyl-2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid
CID 104621967
2-[[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]methyl]pentanoic acid
CID 104621999
3,3-dimethyl-2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid
CID 104621955
2-methyl-5-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]pentanoic acid
CID 104682094
N-(1-hydroxy-3-methylbutan-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 104622437
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 103891082
(2R)-2-[(1-methylpyrrolidine-3-carbonyl)amino]pentanoic acid
CID 107562789
N-(1-chloro-3-methylbutan-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 113434021
2-[[2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexanecarbonyl]amino]pentanoic acid
CID 108786872

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]pentanoic acid?
The IUPAC name of (2S)-2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]pentanoic acid (CID 107564252) is (2S)-2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]pentanoic acid?
The canonical SMILES for (2S)-2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]pentanoic acid is CCC[C@H](NC(=O)C1CCCCC1C(F)(F)F)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]pentanoic acid?
The InChIKey is WSKVUWBUGSZXJE-RTBKNWGFSA-N. The full InChI is InChI=1S/C13H20F3NO3/c1-2-5-10(12(19)20)17-11(18)8-6-3-4-7-9(8)13(14,15)16/h8-10H,2-7H2,1H3,(H,17,18)(H,19,20)/t8?,9?,10-/m0/s1.
What are the key properties of (2S)-2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]pentanoic acid?
(2S)-2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]pentanoic acid has a molecular weight of 295.30 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]pentanoic acid is sourced from PubChem (CID 107564252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).