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

C10H17F3N2O3 — CID 55010086

IUPAC(2S)-2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-methylbutanoic acid
SMILESCCN(CC(F)(F)F)C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C10H17F3N2O3/c1-4-15(5-10(11,12)13)9(18)14-7(6(2)3)8(16)17/h6-7H,4-5H2,1-3H3,(H,14,18)(H,16,17)/t7-/m0/s1
InChIKeyRKJXVPPCOUVTJI-ZETCQYMHSA-N
MW270.25 g/mol
LogP1.69
Rot. Bonds5

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

(2S)-2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-methylbutanoic acid (PubChem CID 55010086) has the molecular formula C10H17F3N2O3 and a molecular weight of 270.25 g/mol. Its IUPAC name is (2S)-2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-methylbutanoic acid
PubChem CID55010086
Molecular FormulaC10H17F3N2O3
Molecular Weight270.25 g/mol
Exact Mass270.12
IUPAC Name(2S)-2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-methylbutanoic acid
SMILESCCN(CC(F)(F)F)C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C10H17F3N2O3/c1-4-15(5-10(11,12)13)9(18)14-7(6(2)3)8(16)17/h6-7H,4-5H2,1-3H3,(H,14,18)(H,16,17)/t7-/m0/s1
InChIKeyRKJXVPPCOUVTJI-ZETCQYMHSA-N
XLogP1.69
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 51.69
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-methylbutanoic acid?
The IUPAC name of (2S)-2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-methylbutanoic acid (CID 55010086) is (2S)-2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-methylbutanoic acid is CCN(CC(F)(F)F)C(=O)N[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-methylbutanoic acid?
The InChIKey is RKJXVPPCOUVTJI-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H17F3N2O3/c1-4-15(5-10(11,12)13)9(18)14-7(6(2)3)8(16)17/h6-7H,4-5H2,1-3H3,(H,14,18)(H,16,17)/t7-/m0/s1.
What are the key properties of (2S)-2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-methylbutanoic acid has a molecular weight of 270.25 g/mol, XLogP of 1.69, 5 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-methylbutanoic acid is sourced from PubChem (CID 55010086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).