(3S)-5-methyl-3-[[3-(2,2,2-trifluoroethoxy)propanoylamino]methyl]hexanoic acid

C13H22F3NO4 — CID 65494723

IUPAC(3S)-5-methyl-3-[[3-(2,2,2-trifluoroethoxy)propanoylamino]methyl]hexanoic acid
SMILESCC(C)C[C@H](CNC(=O)CCOCC(F)(F)F)CC(=O)O
InChIInChI=1S/C13H22F3NO4/c1-9(2)5-10(6-12(19)20)7-17-11(18)3-4-21-8-13(14,15)16/h9-10H,3-8H2,1-2H3,(H,17,18)(H,19,20)/t10-/m0/s1
InChIKeyGPLSOBXEPCUKRN-JTQLQIEISA-N
MW313.32 g/mol
LogP2.21
Rot. Bonds10

About (3S)-5-methyl-3-[[3-(2,2,2-trifluoroethoxy)propanoylamino]methyl]hexanoic acid

(3S)-5-methyl-3-[[3-(2,2,2-trifluoroethoxy)propanoylamino]methyl]hexanoic acid (PubChem CID 65494723) has the molecular formula C13H22F3NO4 and a molecular weight of 313.32 g/mol. Its IUPAC name is (3S)-5-methyl-3-[[3-(2,2,2-trifluoroethoxy)propanoylamino]methyl]hexanoic acid.

Molecular Properties

Compound Name(3S)-5-methyl-3-[[3-(2,2,2-trifluoroethoxy)propanoylamino]methyl]hexanoic acid
PubChem CID65494723
Molecular FormulaC13H22F3NO4
Molecular Weight313.32 g/mol
Exact Mass313.15
IUPAC Name(3S)-5-methyl-3-[[3-(2,2,2-trifluoroethoxy)propanoylamino]methyl]hexanoic acid
SMILESCC(C)C[C@H](CNC(=O)CCOCC(F)(F)F)CC(=O)O
InChIInChI=1S/C13H22F3NO4/c1-9(2)5-10(6-12(19)20)7-17-11(18)3-4-21-8-13(14,15)16/h9-10H,3-8H2,1-2H3,(H,17,18)(H,19,20)/t10-/m0/s1
InChIKeyGPLSOBXEPCUKRN-JTQLQIEISA-N
XLogP2.21
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 52.21
H-Bond Donors ≤ 52
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 (3S)-5-methyl-3-[[3-(2,2,2-trifluoroethoxy)propanoylamino]methyl]hexanoic acid?
The IUPAC name of (3S)-5-methyl-3-[[3-(2,2,2-trifluoroethoxy)propanoylamino]methyl]hexanoic acid (CID 65494723) is (3S)-5-methyl-3-[[3-(2,2,2-trifluoroethoxy)propanoylamino]methyl]hexanoic acid.
What is the SMILES notation for (3S)-5-methyl-3-[[3-(2,2,2-trifluoroethoxy)propanoylamino]methyl]hexanoic acid?
The canonical SMILES for (3S)-5-methyl-3-[[3-(2,2,2-trifluoroethoxy)propanoylamino]methyl]hexanoic acid is CC(C)C[C@H](CNC(=O)CCOCC(F)(F)F)CC(=O)O.
What is the InChIKey of (3S)-5-methyl-3-[[3-(2,2,2-trifluoroethoxy)propanoylamino]methyl]hexanoic acid?
The InChIKey is GPLSOBXEPCUKRN-JTQLQIEISA-N. The full InChI is InChI=1S/C13H22F3NO4/c1-9(2)5-10(6-12(19)20)7-17-11(18)3-4-21-8-13(14,15)16/h9-10H,3-8H2,1-2H3,(H,17,18)(H,19,20)/t10-/m0/s1.
What are the key properties of (3S)-5-methyl-3-[[3-(2,2,2-trifluoroethoxy)propanoylamino]methyl]hexanoic acid?
(3S)-5-methyl-3-[[3-(2,2,2-trifluoroethoxy)propanoylamino]methyl]hexanoic acid has a molecular weight of 313.32 g/mol, XLogP of 2.21, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-methyl-3-[[3-(2,2,2-trifluoroethoxy)propanoylamino]methyl]hexanoic acid is sourced from PubChem (CID 65494723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).