2-methoxy-3-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid

C10H17F3N2O4 — CID 114144662

IUPAC2-methoxy-3-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid
SMILESCOC(CNC(=O)N(CC(F)(F)F)C(C)C)C(=O)O
InChIInChI=1S/C10H17F3N2O4/c1-6(2)15(5-10(11,12)13)9(18)14-4-7(19-3)8(16)17/h6-7H,4-5H2,1-3H3,(H,14,18)(H,16,17)
InChIKeyNJJBFWGNZIEIFW-UHFFFAOYSA-N
MW286.25 g/mol
LogP1.07
Rot. Bonds6

About 2-methoxy-3-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid

2-methoxy-3-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid (PubChem CID 114144662) has the molecular formula C10H17F3N2O4 and a molecular weight of 286.25 g/mol. Its IUPAC name is 2-methoxy-3-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-methoxy-3-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid
PubChem CID114144662
Molecular FormulaC10H17F3N2O4
Molecular Weight286.25 g/mol
Exact Mass286.11
IUPAC Name2-methoxy-3-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid
SMILESCOC(CNC(=O)N(CC(F)(F)F)C(C)C)C(=O)O
InChIInChI=1S/C10H17F3N2O4/c1-6(2)15(5-10(11,12)13)9(18)14-4-7(19-3)8(16)17/h6-7H,4-5H2,1-3H3,(H,14,18)(H,16,17)
InChIKeyNJJBFWGNZIEIFW-UHFFFAOYSA-N
XLogP1.07
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid?
The IUPAC name of 2-methoxy-3-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid (CID 114144662) is 2-methoxy-3-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid.
What is the SMILES notation for 2-methoxy-3-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid?
The canonical SMILES for 2-methoxy-3-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid is COC(CNC(=O)N(CC(F)(F)F)C(C)C)C(=O)O.
What is the InChIKey of 2-methoxy-3-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid?
The InChIKey is NJJBFWGNZIEIFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N2O4/c1-6(2)15(5-10(11,12)13)9(18)14-4-7(19-3)8(16)17/h6-7H,4-5H2,1-3H3,(H,14,18)(H,16,17).
What are the key properties of 2-methoxy-3-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid?
2-methoxy-3-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid has a molecular weight of 286.25 g/mol, XLogP of 1.07, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid is sourced from PubChem (CID 114144662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).