(2S)-4-methyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]pentanoic acid

C10H17F3N2O3S — CID 103996312

IUPAC(2S)-4-methyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)NCCSC(F)(F)F)C(=O)O
InChIInChI=1S/C10H17F3N2O3S/c1-6(2)5-7(8(16)17)15-9(18)14-3-4-19-10(11,12)13/h6-7H,3-5H2,1-2H3,(H,16,17)(H2,14,15,18)/t7-/m0/s1
InChIKeyQYGDOMNSNUJUEU-ZETCQYMHSA-N
MW302.32 g/mol
LogP2.04
Rot. Bonds7

About (2S)-4-methyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]pentanoic acid

(2S)-4-methyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]pentanoic acid (PubChem CID 103996312) has the molecular formula C10H17F3N2O3S and a molecular weight of 302.32 g/mol. Its IUPAC name is (2S)-4-methyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]pentanoic acid
PubChem CID103996312
Molecular FormulaC10H17F3N2O3S
Molecular Weight302.32 g/mol
Exact Mass302.09
IUPAC Name(2S)-4-methyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)NCCSC(F)(F)F)C(=O)O
InChIInChI=1S/C10H17F3N2O3S/c1-6(2)5-7(8(16)17)15-9(18)14-3-4-19-10(11,12)13/h6-7H,3-5H2,1-2H3,(H,16,17)(H2,14,15,18)/t7-/m0/s1
InChIKeyQYGDOMNSNUJUEU-ZETCQYMHSA-N
XLogP2.04
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(S)-2-(3-((S)-1-Carboxy-3-(methylthio)propyl)ureido)-4-methylpentanoic acid
CID 46227580
(S)-2-(3-((S)-1-Methoxy-4-methyl-1-oxopentan-2-yl)ureido)-4-(methylthio)butanoic acid
CID 46227590
N-[3,3,3-Trifluoro-2-(mercaptomethyl)-1-oxopropyl]-L-leucine
CID 53740741
N-[2-[(Acetylthio)methyl]-3,3,3-trifluoro-1-oxopropyl]-L-leucine
CID 54059189
(2S)-4-methyl-2-[[(2S)-4,4,4-trifluoro-2-(sulfanylmethyl)butanoyl]amino]pentanoic acid
CID 54179992
(2S)-4-methyl-2-[[(2R)-4,4,4-trifluoro-2-(sulfanylmethyl)butanoyl]amino]pentanoic acid
CID 54179993
(2R)-4-methyl-2-[[4,4,4-trifluoro-2-(sulfanylmethyl)butanoyl]amino]pentanoic acid
CID 57137732
(2S)-4-methyl-2-[[4,4,4-trifluoro-2-(sulfanylmethyl)butanoyl]amino]pentanoic acid
CID 57303367
4-Methylsulfanyl-2-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid
CID 16781448
4-Methyl-2-(2,2,2-trifluoroethylcarbamoylamino)pentanoic acid
CID 16789914
(2S)-2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-methylpentanoic acid
CID 55009411
(2S)-2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 55009460

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]pentanoic acid (CID 103996312) is (2S)-4-methyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]pentanoic acid is CC(C)C[C@H](NC(=O)NCCSC(F)(F)F)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]pentanoic acid?
The InChIKey is QYGDOMNSNUJUEU-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H17F3N2O3S/c1-6(2)5-7(8(16)17)15-9(18)14-3-4-19-10(11,12)13/h6-7H,3-5H2,1-2H3,(H,16,17)(H2,14,15,18)/t7-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]pentanoic acid?
(2S)-4-methyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]pentanoic acid has a molecular weight of 302.32 g/mol, XLogP of 2.04, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]pentanoic acid is sourced from PubChem (CID 103996312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).