3-hydroxy-2-[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid

C9H15F3N2O4 — CID 55009421

IUPAC3-hydroxy-2-[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid
SMILESCCCN(CC(F)(F)F)C(=O)NC(CO)C(=O)O
InChIInChI=1S/C9H15F3N2O4/c1-2-3-14(5-9(10,11)12)8(18)13-6(4-15)7(16)17/h6,15H,2-5H2,1H3,(H,13,18)(H,16,17)
InChIKeyYWZFBRUQLWNZCB-UHFFFAOYSA-N
MW272.22 g/mol
LogP0.42
Rot. Bonds6

About 3-hydroxy-2-[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid

3-hydroxy-2-[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid (PubChem CID 55009421) has the molecular formula C9H15F3N2O4 and a molecular weight of 272.22 g/mol. Its IUPAC name is 3-hydroxy-2-[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid
PubChem CID55009421
Molecular FormulaC9H15F3N2O4
Molecular Weight272.22 g/mol
Exact Mass272.10
IUPAC Name3-hydroxy-2-[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid
SMILESCCCN(CC(F)(F)F)C(=O)NC(CO)C(=O)O
InChIInChI=1S/C9H15F3N2O4/c1-2-3-14(5-9(10,11)12)8(18)13-6(4-15)7(16)17/h6,15H,2-5H2,1H3,(H,13,18)(H,16,17)
InChIKeyYWZFBRUQLWNZCB-UHFFFAOYSA-N
XLogP0.42
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.22
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid?
The IUPAC name of 3-hydroxy-2-[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid (CID 55009421) is 3-hydroxy-2-[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid.
What is the SMILES notation for 3-hydroxy-2-[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid?
The canonical SMILES for 3-hydroxy-2-[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid is CCCN(CC(F)(F)F)C(=O)NC(CO)C(=O)O.
What is the InChIKey of 3-hydroxy-2-[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid?
The InChIKey is YWZFBRUQLWNZCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2O4/c1-2-3-14(5-9(10,11)12)8(18)13-6(4-15)7(16)17/h6,15H,2-5H2,1H3,(H,13,18)(H,16,17).
What are the key properties of 3-hydroxy-2-[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid?
3-hydroxy-2-[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid has a molecular weight of 272.22 g/mol, XLogP of 0.42, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid is sourced from PubChem (CID 55009421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).