2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-hydroxybutanoic acid

C9H15F3N2O4 — CID 55009656

IUPAC2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-hydroxybutanoic acid
SMILESCCN(CC(F)(F)F)C(=O)NC(C(=O)O)C(C)O
InChIInChI=1S/C9H15F3N2O4/c1-3-14(4-9(10,11)12)8(18)13-6(5(2)15)7(16)17/h5-6,15H,3-4H2,1-2H3,(H,13,18)(H,16,17)
InChIKeyKFKDVLRSMJQKBD-UHFFFAOYSA-N
MW272.22 g/mol
LogP0.41
Rot. Bonds5

About 2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-hydroxybutanoic acid

2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-hydroxybutanoic acid (PubChem CID 55009656) has the molecular formula C9H15F3N2O4 and a molecular weight of 272.22 g/mol. Its IUPAC name is 2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-hydroxybutanoic acid
PubChem CID55009656
Molecular FormulaC9H15F3N2O4
Molecular Weight272.22 g/mol
Exact Mass272.10
IUPAC Name2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-hydroxybutanoic acid
SMILESCCN(CC(F)(F)F)C(=O)NC(C(=O)O)C(C)O
InChIInChI=1S/C9H15F3N2O4/c1-3-14(4-9(10,11)12)8(18)13-6(5(2)15)7(16)17/h5-6,15H,3-4H2,1-2H3,(H,13,18)(H,16,17)
InChIKeyKFKDVLRSMJQKBD-UHFFFAOYSA-N
XLogP0.41
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.22
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-hydroxybutanoic acid?
The IUPAC name of 2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-hydroxybutanoic acid (CID 55009656) is 2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for 2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for 2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-hydroxybutanoic acid is CCN(CC(F)(F)F)C(=O)NC(C(=O)O)C(C)O.
What is the InChIKey of 2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-hydroxybutanoic acid?
The InChIKey is KFKDVLRSMJQKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2O4/c1-3-14(4-9(10,11)12)8(18)13-6(5(2)15)7(16)17/h5-6,15H,3-4H2,1-2H3,(H,13,18)(H,16,17).
What are the key properties of 2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-hydroxybutanoic acid?
2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 272.22 g/mol, XLogP of 0.41, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 55009656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).