(2R)-4-methylsulfanyl-2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid

C13H20F3NO3S — CID 104906468

IUPAC(2R)-4-methylsulfanyl-2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid
SMILESCSCC[C@@H](NC(=O)C1CCCCC1C(F)(F)F)C(=O)O
InChIInChI=1S/C13H20F3NO3S/c1-21-7-6-10(12(19)20)17-11(18)8-4-2-3-5-9(8)13(14,15)16/h8-10H,2-7H2,1H3,(H,17,18)(H,19,20)/t8?,9?,10-/m1/s1
InChIKeyCXGFUXDHJWZUGC-UDNWOFFPSA-N
MW327.37 g/mol
LogP2.68
Rot. Bonds6

About (2R)-4-methylsulfanyl-2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid

(2R)-4-methylsulfanyl-2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid (PubChem CID 104906468) has the molecular formula C13H20F3NO3S and a molecular weight of 327.37 g/mol. Its IUPAC name is (2R)-4-methylsulfanyl-2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid.

Molecular Properties

Compound Name(2R)-4-methylsulfanyl-2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid
PubChem CID104906468
Molecular FormulaC13H20F3NO3S
Molecular Weight327.37 g/mol
Exact Mass327.11
IUPAC Name(2R)-4-methylsulfanyl-2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid
SMILESCSCC[C@@H](NC(=O)C1CCCCC1C(F)(F)F)C(=O)O
InChIInChI=1S/C13H20F3NO3S/c1-21-7-6-10(12(19)20)17-11(18)8-4-2-3-5-9(8)13(14,15)16/h8-10H,2-7H2,1H3,(H,17,18)(H,19,20)/t8?,9?,10-/m1/s1
InChIKeyCXGFUXDHJWZUGC-UDNWOFFPSA-N
XLogP2.68
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.37
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R)-4-methylsulfanyl-2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid with MolForge

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Related Compounds

(2S)-4-methylsulfanyl-2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid
CID 104621967
(2S)-2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]pentanoic acid
CID 107564252
2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]hexanoic acid
CID 104544073
2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid
CID 112700765
(2R)-2-[(2-aminocycloheptanecarbonyl)amino]-4-methylsulfanylbutanoic acid
CID 104909206
(2S)-2-(cyclohexanecarbonylamino)-4-methylsulfanylbutanoic acid
CID 40617599
(2R)-4-methylsulfanyl-2-(thiane-2-carbonylamino)butanoic acid
CID 104906428
(2R)-2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonylamino)-4-methylsulfanylbutanoic acid
CID 104906147
2-methyl-5-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]pentanoic acid
CID 104682094
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 103799084
(2R)-2-[(4-methylpyrrolidine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 104909244
(2R)-4-methylsulfanyl-2-(thiolane-2-carbonylamino)butanoic acid
CID 104906552

Frequently Asked Questions

What is the IUPAC name of (2R)-4-methylsulfanyl-2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid?
The IUPAC name of (2R)-4-methylsulfanyl-2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid (CID 104906468) is (2R)-4-methylsulfanyl-2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid.
What is the SMILES notation for (2R)-4-methylsulfanyl-2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid?
The canonical SMILES for (2R)-4-methylsulfanyl-2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid is CSCC[C@@H](NC(=O)C1CCCCC1C(F)(F)F)C(=O)O.
What is the InChIKey of (2R)-4-methylsulfanyl-2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid?
The InChIKey is CXGFUXDHJWZUGC-UDNWOFFPSA-N. The full InChI is InChI=1S/C13H20F3NO3S/c1-21-7-6-10(12(19)20)17-11(18)8-4-2-3-5-9(8)13(14,15)16/h8-10H,2-7H2,1H3,(H,17,18)(H,19,20)/t8?,9?,10-/m1/s1.
What are the key properties of (2R)-4-methylsulfanyl-2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid?
(2R)-4-methylsulfanyl-2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid has a molecular weight of 327.37 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-methylsulfanyl-2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid is sourced from PubChem (CID 104906468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).