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

C11H19F3N2O3 — CID 55009509

IUPAC(2S)-2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3,3-dimethylbutanoic acid
SMILESCCN(CC(F)(F)F)C(=O)N[C@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C11H19F3N2O3/c1-5-16(6-11(12,13)14)9(19)15-7(8(17)18)10(2,3)4/h7H,5-6H2,1-4H3,(H,15,19)(H,17,18)/t7-/m1/s1
InChIKeyKBYIJZFEXKXXPS-SSDOTTSWSA-N
MW284.28 g/mol
LogP2.08
Rot. Bonds4

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

(2S)-2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3,3-dimethylbutanoic acid (PubChem CID 55009509) has the molecular formula C11H19F3N2O3 and a molecular weight of 284.28 g/mol. Its IUPAC name is (2S)-2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3,3-dimethylbutanoic acid
PubChem CID55009509
Molecular FormulaC11H19F3N2O3
Molecular Weight284.28 g/mol
Exact Mass284.13
IUPAC Name(2S)-2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3,3-dimethylbutanoic acid
SMILESCCN(CC(F)(F)F)C(=O)N[C@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C11H19F3N2O3/c1-5-16(6-11(12,13)14)9(19)15-7(8(17)18)10(2,3)4/h7H,5-6H2,1-4H3,(H,15,19)(H,17,18)/t7-/m1/s1
InChIKeyKBYIJZFEXKXXPS-SSDOTTSWSA-N
XLogP2.08
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3,3-dimethylbutanoic acid?
The IUPAC name of (2S)-2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3,3-dimethylbutanoic acid (CID 55009509) is (2S)-2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2S)-2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2S)-2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3,3-dimethylbutanoic acid is CCN(CC(F)(F)F)C(=O)N[C@H](C(=O)O)C(C)(C)C.
What is the InChIKey of (2S)-2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3,3-dimethylbutanoic acid?
The InChIKey is KBYIJZFEXKXXPS-SSDOTTSWSA-N. The full InChI is InChI=1S/C11H19F3N2O3/c1-5-16(6-11(12,13)14)9(19)15-7(8(17)18)10(2,3)4/h7H,5-6H2,1-4H3,(H,15,19)(H,17,18)/t7-/m1/s1.
What are the key properties of (2S)-2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3,3-dimethylbutanoic acid?
(2S)-2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3,3-dimethylbutanoic acid has a molecular weight of 284.28 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 55009509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).