4-methyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]pentanoic acid

C14H17F3N2O3S — CID 71569179

IUPAC4-methyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]pentanoic acid
SMILESCC(C)CC(NC(=O)Nc1ccc(SC(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C14H17F3N2O3S/c1-8(2)7-11(12(20)21)19-13(22)18-9-3-5-10(6-4-9)23-14(15,16)17/h3-6,8,11H,7H2,1-2H3,(H,20,21)(H2,18,19,22)
InChIKeyNYUKUBSRLLBXGP-UHFFFAOYSA-N
MW350.36 g/mol
LogP3.92
Rot. Bonds6

About 4-methyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]pentanoic acid

4-methyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]pentanoic acid (PubChem CID 71569179) has the molecular formula C14H17F3N2O3S and a molecular weight of 350.36 g/mol. Its IUPAC name is 4-methyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]pentanoic acid
PubChem CID71569179
Molecular FormulaC14H17F3N2O3S
Molecular Weight350.36 g/mol
Exact Mass350.09
IUPAC Name4-methyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]pentanoic acid
SMILESCC(C)CC(NC(=O)Nc1ccc(SC(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C14H17F3N2O3S/c1-8(2)7-11(12(20)21)19-13(22)18-9-3-5-10(6-4-9)23-14(15,16)17/h3-6,8,11H,7H2,1-2H3,(H,20,21)(H2,18,19,22)
InChIKeyNYUKUBSRLLBXGP-UHFFFAOYSA-N
XLogP3.92
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.36
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-4-methylsulfanyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid
CID 664601
N-{[3-(trifluoromethyl)phenyl]carbamoyl}-L-leucine
CID 663892
N-[(2-fluorophenyl)carbamoyl]-L-valine
CID 946864
(2S,3R)-2-(3-(2-fluorophenyl)ureido)-3-methylpentanoic acid
CID 16405314
3-Methyl-2-((phenylcarbamoyl)amino)butanoic acid
CID 2944809
(S)-4-methyl-2-(3-(4-sulfamoylphenyl)ureido)pentanoic acid
CID 663949
(S)-3-Methyl-2-[3-(4-sulfamoyl-phenyl)-ureido]-pentanoic acid
CID 9550054
(S)-2-[3-(2-Fluoro-phenyl)-ureido]-4-methyl-pentanoic acid
CID 942821
(2S)-4-methyl-2-({[4-(methylsulfanyl)phenyl]carbamoyl} amino)pentanoic acid
CID 61183129
(2S)-2-{[(4-iodophenyl)carbamoyl]amino}-4-methylpentanoic acid
CID 61184112
{[(2S)-4-methyl-2-({[4-(methylsulfanyl)phenyl]carbamoyl} amino)pentanoyl]amino} acetic acid
CID 71525544
N-[(4-sulfamoylphenyl)carbamoyl]-L-valine
CID 663636

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]pentanoic acid?
The IUPAC name of 4-methyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]pentanoic acid (CID 71569179) is 4-methyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]pentanoic acid?
The canonical SMILES for 4-methyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]pentanoic acid is CC(C)CC(NC(=O)Nc1ccc(SC(F)(F)F)cc1)C(=O)O.
What is the InChIKey of 4-methyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]pentanoic acid?
The InChIKey is NYUKUBSRLLBXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O3S/c1-8(2)7-11(12(20)21)19-13(22)18-9-3-5-10(6-4-9)23-14(15,16)17/h3-6,8,11H,7H2,1-2H3,(H,20,21)(H2,18,19,22).
What are the key properties of 4-methyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]pentanoic acid?
4-methyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]pentanoic acid has a molecular weight of 350.36 g/mol, XLogP of 3.92, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]pentanoic acid is sourced from PubChem (CID 71569179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).