(2R)-3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]butanoic acid

C10H17F3N2O4 — CID 79009779

IUPAC(2R)-3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]butanoic acid
SMILESCC(C)[C@@H](NC(=O)NCCOCC(F)(F)F)C(=O)O
InChIInChI=1S/C10H17F3N2O4/c1-6(2)7(8(16)17)15-9(18)14-3-4-19-5-10(11,12)13/h6-7H,3-5H2,1-2H3,(H,16,17)(H2,14,15,18)/t7-/m1/s1
InChIKeyVCODQFJXSRDUGS-SSDOTTSWSA-N
MW286.25 g/mol
LogP0.97
Rot. Bonds7

About (2R)-3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]butanoic acid

(2R)-3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]butanoic acid (PubChem CID 79009779) has the molecular formula C10H17F3N2O4 and a molecular weight of 286.25 g/mol. Its IUPAC name is (2R)-3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name(2R)-3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]butanoic acid
PubChem CID79009779
Molecular FormulaC10H17F3N2O4
Molecular Weight286.25 g/mol
Exact Mass286.11
IUPAC Name(2R)-3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]butanoic acid
SMILESCC(C)[C@@H](NC(=O)NCCOCC(F)(F)F)C(=O)O
InChIInChI=1S/C10H17F3N2O4/c1-6(2)7(8(16)17)15-9(18)14-3-4-19-5-10(11,12)13/h6-7H,3-5H2,1-2H3,(H,16,17)(H2,14,15,18)/t7-/m1/s1
InChIKeyVCODQFJXSRDUGS-SSDOTTSWSA-N
XLogP0.97
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 50.97
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)-3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]butanoic acid?
The IUPAC name of (2R)-3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]butanoic acid (CID 79009779) is (2R)-3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]butanoic acid.
What is the SMILES notation for (2R)-3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]butanoic acid?
The canonical SMILES for (2R)-3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]butanoic acid is CC(C)[C@@H](NC(=O)NCCOCC(F)(F)F)C(=O)O.
What is the InChIKey of (2R)-3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]butanoic acid?
The InChIKey is VCODQFJXSRDUGS-SSDOTTSWSA-N. The full InChI is InChI=1S/C10H17F3N2O4/c1-6(2)7(8(16)17)15-9(18)14-3-4-19-5-10(11,12)13/h6-7H,3-5H2,1-2H3,(H,16,17)(H2,14,15,18)/t7-/m1/s1.
What are the key properties of (2R)-3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]butanoic acid?
(2R)-3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]butanoic acid has a molecular weight of 286.25 g/mol, XLogP of 0.97, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]butanoic acid is sourced from PubChem (CID 79009779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).