(2R)-4-methylsulfanyl-2-(5,5,5-trifluoropentylcarbamoylamino)butanoic acid

C11H19F3N2O3S — CID 104910499

IUPAC(2R)-4-methylsulfanyl-2-(5,5,5-trifluoropentylcarbamoylamino)butanoic acid
SMILESCSCC[C@@H](NC(=O)NCCCCC(F)(F)F)C(=O)O
InChIInChI=1S/C11H19F3N2O3S/c1-20-7-4-8(9(17)18)16-10(19)15-6-3-2-5-11(12,13)14/h8H,2-7H2,1H3,(H,17,18)(H2,15,16,19)/t8-/m1/s1
InChIKeyVXDGXUUCQCBPNH-MRVPVSSYSA-N
MW316.35 g/mol
LogP2.22
Rot. Bonds9

About (2R)-4-methylsulfanyl-2-(5,5,5-trifluoropentylcarbamoylamino)butanoic acid

(2R)-4-methylsulfanyl-2-(5,5,5-trifluoropentylcarbamoylamino)butanoic acid (PubChem CID 104910499) has the molecular formula C11H19F3N2O3S and a molecular weight of 316.35 g/mol. Its IUPAC name is (2R)-4-methylsulfanyl-2-(5,5,5-trifluoropentylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name(2R)-4-methylsulfanyl-2-(5,5,5-trifluoropentylcarbamoylamino)butanoic acid
PubChem CID104910499
Molecular FormulaC11H19F3N2O3S
Molecular Weight316.35 g/mol
Exact Mass316.11
IUPAC Name(2R)-4-methylsulfanyl-2-(5,5,5-trifluoropentylcarbamoylamino)butanoic acid
SMILESCSCC[C@@H](NC(=O)NCCCCC(F)(F)F)C(=O)O
InChIInChI=1S/C11H19F3N2O3S/c1-20-7-4-8(9(17)18)16-10(19)15-6-3-2-5-11(12,13)14/h8H,2-7H2,1H3,(H,17,18)(H2,15,16,19)/t8-/m1/s1
InChIKeyVXDGXUUCQCBPNH-MRVPVSSYSA-N
XLogP2.22
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 52.22
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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Frequently Asked Questions

What is the IUPAC name of (2R)-4-methylsulfanyl-2-(5,5,5-trifluoropentylcarbamoylamino)butanoic acid?
The IUPAC name of (2R)-4-methylsulfanyl-2-(5,5,5-trifluoropentylcarbamoylamino)butanoic acid (CID 104910499) is (2R)-4-methylsulfanyl-2-(5,5,5-trifluoropentylcarbamoylamino)butanoic acid.
What is the SMILES notation for (2R)-4-methylsulfanyl-2-(5,5,5-trifluoropentylcarbamoylamino)butanoic acid?
The canonical SMILES for (2R)-4-methylsulfanyl-2-(5,5,5-trifluoropentylcarbamoylamino)butanoic acid is CSCC[C@@H](NC(=O)NCCCCC(F)(F)F)C(=O)O.
What is the InChIKey of (2R)-4-methylsulfanyl-2-(5,5,5-trifluoropentylcarbamoylamino)butanoic acid?
The InChIKey is VXDGXUUCQCBPNH-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H19F3N2O3S/c1-20-7-4-8(9(17)18)16-10(19)15-6-3-2-5-11(12,13)14/h8H,2-7H2,1H3,(H,17,18)(H2,15,16,19)/t8-/m1/s1.
What are the key properties of (2R)-4-methylsulfanyl-2-(5,5,5-trifluoropentylcarbamoylamino)butanoic acid?
(2R)-4-methylsulfanyl-2-(5,5,5-trifluoropentylcarbamoylamino)butanoic acid has a molecular weight of 316.35 g/mol, XLogP of 2.22, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-methylsulfanyl-2-(5,5,5-trifluoropentylcarbamoylamino)butanoic acid is sourced from PubChem (CID 104910499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).