2-methyl-5-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]pentanoic acid

C10H17F3N2O3S — CID 114188092

IUPAC2-methyl-5-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]pentanoic acid
SMILESCC(CCCNC(=O)NCCSC(F)(F)F)C(=O)O
InChIInChI=1S/C10H17F3N2O3S/c1-7(8(16)17)3-2-4-14-9(18)15-5-6-19-10(11,12)13/h7H,2-6H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyRJXGRVYWLCWCEM-UHFFFAOYSA-N
MW302.32 g/mol
LogP2.04
Rot. Bonds8

About 2-methyl-5-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]pentanoic acid

2-methyl-5-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]pentanoic acid (PubChem CID 114188092) has the molecular formula C10H17F3N2O3S and a molecular weight of 302.32 g/mol. Its IUPAC name is 2-methyl-5-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]pentanoic acid.

Molecular Properties

Compound Name2-methyl-5-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]pentanoic acid
PubChem CID114188092
Molecular FormulaC10H17F3N2O3S
Molecular Weight302.32 g/mol
Exact Mass302.09
IUPAC Name2-methyl-5-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]pentanoic acid
SMILESCC(CCCNC(=O)NCCSC(F)(F)F)C(=O)O
InChIInChI=1S/C10H17F3N2O3S/c1-7(8(16)17)3-2-4-14-9(18)15-5-6-19-10(11,12)13/h7H,2-6H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyRJXGRVYWLCWCEM-UHFFFAOYSA-N
XLogP2.04
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
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

4-Methyl-5-(3,3,3-trifluoropropylcarbamoylamino)pentanoic acid
CID 82013639
5-(2,2-Difluoroethylcarbamoylamino)-4-methylpentanoic acid
CID 82013811
4-Methyl-5-(4,4,4-trifluorobutylcarbamoylamino)pentanoic acid
CID 82013812
4-Methyl-5-(5,5,5-trifluoropentylcarbamoylamino)pentanoic acid
CID 82013963
5-[[Ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-methylpentanoic acid
CID 82014249
4-Methyl-5-[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]pentanoic acid
CID 82014752
4-Methyl-5-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]pentanoic acid
CID 82014878
4-Methyl-5-[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]pentanoic acid
CID 82014901
4-Methyl-5-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]pentanoic acid
CID 82688124
4-Methyl-5-(2,2,2-trifluoroethylcarbamoylamino)pentanoic acid
CID 82688604
(2S)-4-methyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]pentanoic acid
CID 103996312
4-Methyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]pentanoic acid
CID 103996315

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]pentanoic acid?
The IUPAC name of 2-methyl-5-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]pentanoic acid (CID 114188092) is 2-methyl-5-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]pentanoic acid.
What is the SMILES notation for 2-methyl-5-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]pentanoic acid?
The canonical SMILES for 2-methyl-5-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]pentanoic acid is CC(CCCNC(=O)NCCSC(F)(F)F)C(=O)O.
What is the InChIKey of 2-methyl-5-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]pentanoic acid?
The InChIKey is RJXGRVYWLCWCEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N2O3S/c1-7(8(16)17)3-2-4-14-9(18)15-5-6-19-10(11,12)13/h7H,2-6H2,1H3,(H,16,17)(H2,14,15,18).
What are the key properties of 2-methyl-5-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]pentanoic acid?
2-methyl-5-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]pentanoic acid has a molecular weight of 302.32 g/mol, XLogP of 2.04, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]pentanoic acid is sourced from PubChem (CID 114188092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).