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

C10H17F3N2O3S — CID 106431579

IUPAC4-methyl-5-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]pentanoic acid
SMILESCC(CCC(=O)O)CNC(=O)NCCSC(F)(F)F
InChIInChI=1S/C10H17F3N2O3S/c1-7(2-3-8(16)17)6-15-9(18)14-4-5-19-10(11,12)13/h7H,2-6H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyDGXNXFRUQVUQKI-UHFFFAOYSA-N
MW302.32 g/mol
LogP2.04
Rot. Bonds8

About 4-methyl-5-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]pentanoic acid

4-methyl-5-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]pentanoic acid (PubChem CID 106431579) has the molecular formula C10H17F3N2O3S and a molecular weight of 302.32 g/mol. Its IUPAC name is 4-methyl-5-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-5-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]pentanoic acid
PubChem CID106431579
Molecular FormulaC10H17F3N2O3S
Molecular Weight302.32 g/mol
Exact Mass302.09
IUPAC Name4-methyl-5-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]pentanoic acid
SMILESCC(CCC(=O)O)CNC(=O)NCCSC(F)(F)F
InChIInChI=1S/C10H17F3N2O3S/c1-7(2-3-8(16)17)6-15-9(18)14-4-5-19-10(11,12)13/h7H,2-6H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyDGXNXFRUQVUQKI-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-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pentanoic acid
CID 82014762
4-methyl-5-[[3-(methylamino)-3-oxopropyl]carbamoylamino]pentanoic acid
CID 82014412
5-[3-(diethylamino)propylcarbamoylamino]-4-methylpentanoic acid
CID 82689190
4-methyl-6-[(3-methyl-2-propan-2-ylbutyl)carbamoylamino]hexanoic acid
CID 102907233
5-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-4-methylpentanoic acid
CID 82688722
3-methyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]pentanoic acid
CID 113363337
5-[(2,2-difluoroacetyl)amino]-4-methylpentanoic acid
CID 103513451
5-[3-(2,2-dimethylpropanoylamino)propanoylamino]-4-methylpentanoic acid
CID 82010370
4-methylsulfanyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]butanoic acid
CID 103996302
5-[2-[cyclopentyl(methyl)amino]ethylcarbamoylamino]-4-methylpentanoic acid
CID 82013028
2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]hexanoic acid
CID 113363340
5-(benzylcarbamoylamino)-4-methylpentanoic acid
CID 82689403

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]pentanoic acid?
The IUPAC name of 4-methyl-5-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]pentanoic acid (CID 106431579) is 4-methyl-5-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]pentanoic acid.
What is the SMILES notation for 4-methyl-5-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]pentanoic acid?
The canonical SMILES for 4-methyl-5-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]pentanoic acid is CC(CCC(=O)O)CNC(=O)NCCSC(F)(F)F.
What is the InChIKey of 4-methyl-5-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]pentanoic acid?
The InChIKey is DGXNXFRUQVUQKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N2O3S/c1-7(2-3-8(16)17)6-15-9(18)14-4-5-19-10(11,12)13/h7H,2-6H2,1H3,(H,16,17)(H2,14,15,18).
What are the key properties of 4-methyl-5-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]pentanoic acid?
4-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 4-methyl-5-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]pentanoic acid is sourced from PubChem (CID 106431579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).