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

C10H17F3N2O3S — CID 113363337

IUPAC3-methyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]pentanoic acid
SMILESCCC(C)C(NC(=O)NCCSC(F)(F)F)C(=O)O
InChIInChI=1S/C10H17F3N2O3S/c1-3-6(2)7(8(16)17)15-9(18)14-4-5-19-10(11,12)13/h6-7H,3-5H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyIWPKDXNDQHWJFT-UHFFFAOYSA-N
MW302.32 g/mol
LogP2.04
Rot. Bonds7

About 3-methyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]pentanoic acid

3-methyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]pentanoic acid (PubChem CID 113363337) has the molecular formula C10H17F3N2O3S and a molecular weight of 302.32 g/mol. Its IUPAC name is 3-methyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]pentanoic acid.

Molecular Properties

Compound Name3-methyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]pentanoic acid
PubChem CID113363337
Molecular FormulaC10H17F3N2O3S
Molecular Weight302.32 g/mol
Exact Mass302.09
IUPAC Name3-methyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]pentanoic acid
SMILESCCC(C)C(NC(=O)NCCSC(F)(F)F)C(=O)O
InChIInChI=1S/C10H17F3N2O3S/c1-3-6(2)7(8(16)17)15-9(18)14-4-5-19-10(11,12)13/h6-7H,3-5H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyIWPKDXNDQHWJFT-UHFFFAOYSA-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

(2S)-3-methyl-2-(3-methylsulfanylpropylcarbamoylamino)pentanoic acid
CID 63957297
3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pentanoic acid
CID 63834246
(2S)-3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pentanoic acid
CID 63833005
(2S,3S)-3-methyl-2-(3-methylbutylcarbamoylamino)pentanoic acid
CID 40654470
2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]hexanoic acid
CID 113363340
(2S)-2-[2-(carbamoylamino)ethylcarbamoylamino]-3-methylpentanoic acid
CID 83112549
4-methylsulfanyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]butanoic acid
CID 103996302
(2S,3S)-2-(butan-2-ylcarbamoylamino)-3-methylpentanoic acid
CID 61188822
(2S,3S)-2-(3-carboxypropylcarbamoylamino)-3-methylpentanoic acid
CID 146684677
2-(heptylcarbamoylamino)-3-methylpentanoic acid
CID 3390588
2-(carboxyamino)-3-methylpentanoic acid
CID 19101858
(2S)-3-methyl-2-[2-[methyl(propan-2-yl)amino]ethylcarbamoylamino]pentanoic acid
CID 55097791

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]pentanoic acid?
The IUPAC name of 3-methyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]pentanoic acid (CID 113363337) is 3-methyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]pentanoic acid.
What is the SMILES notation for 3-methyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]pentanoic acid?
The canonical SMILES for 3-methyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]pentanoic acid is CCC(C)C(NC(=O)NCCSC(F)(F)F)C(=O)O.
What is the InChIKey of 3-methyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]pentanoic acid?
The InChIKey is IWPKDXNDQHWJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N2O3S/c1-3-6(2)7(8(16)17)15-9(18)14-4-5-19-10(11,12)13/h6-7H,3-5H2,1-2H3,(H,16,17)(H2,14,15,18).
What are the key properties of 3-methyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]pentanoic acid?
3-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 3-methyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]pentanoic acid is sourced from PubChem (CID 113363337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).