(2S)-2-amino-N-(2-hydroxyethyl)-4-(trifluoromethylsulfanyl)butanamide

C7H13F3N2O2S — CID 59253801

IUPAC(2S)-2-amino-N-(2-hydroxyethyl)-4-(trifluoromethylsulfanyl)butanamide
SMILESN[C@@H](CCSC(F)(F)F)C(=O)NCCO
InChIInChI=1S/C7H13F3N2O2S/c8-7(9,10)15-4-1-5(11)6(14)12-2-3-13/h5,13H,1-4,11H2,(H,12,14)/t5-/m0/s1
InChIKeyMVBXEWUBVRKOKN-YFKPBYRVSA-N
MW246.25 g/mol
LogP0.07
Rot. Bonds6

About (2S)-2-amino-N-(2-hydroxyethyl)-4-(trifluoromethylsulfanyl)butanamide

(2S)-2-amino-N-(2-hydroxyethyl)-4-(trifluoromethylsulfanyl)butanamide (PubChem CID 59253801) has the molecular formula C7H13F3N2O2S and a molecular weight of 246.25 g/mol. Its IUPAC name is (2S)-2-amino-N-(2-hydroxyethyl)-4-(trifluoromethylsulfanyl)butanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(2-hydroxyethyl)-4-(trifluoromethylsulfanyl)butanamide
PubChem CID59253801
Molecular FormulaC7H13F3N2O2S
Molecular Weight246.25 g/mol
Exact Mass246.06
IUPAC Name(2S)-2-amino-N-(2-hydroxyethyl)-4-(trifluoromethylsulfanyl)butanamide
SMILESN[C@@H](CCSC(F)(F)F)C(=O)NCCO
InChIInChI=1S/C7H13F3N2O2S/c8-7(9,10)15-4-1-5(11)6(14)12-2-3-13/h5,13H,1-4,11H2,(H,12,14)/t5-/m0/s1
InChIKeyMVBXEWUBVRKOKN-YFKPBYRVSA-N
XLogP0.07
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.25
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(2-hydroxyethyl)-4-(trifluoromethylsulfanyl)butanamide?
The IUPAC name of (2S)-2-amino-N-(2-hydroxyethyl)-4-(trifluoromethylsulfanyl)butanamide (CID 59253801) is (2S)-2-amino-N-(2-hydroxyethyl)-4-(trifluoromethylsulfanyl)butanamide.
What is the SMILES notation for (2S)-2-amino-N-(2-hydroxyethyl)-4-(trifluoromethylsulfanyl)butanamide?
The canonical SMILES for (2S)-2-amino-N-(2-hydroxyethyl)-4-(trifluoromethylsulfanyl)butanamide is N[C@@H](CCSC(F)(F)F)C(=O)NCCO.
What is the InChIKey of (2S)-2-amino-N-(2-hydroxyethyl)-4-(trifluoromethylsulfanyl)butanamide?
The InChIKey is MVBXEWUBVRKOKN-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H13F3N2O2S/c8-7(9,10)15-4-1-5(11)6(14)12-2-3-13/h5,13H,1-4,11H2,(H,12,14)/t5-/m0/s1.
What are the key properties of (2S)-2-amino-N-(2-hydroxyethyl)-4-(trifluoromethylsulfanyl)butanamide?
(2S)-2-amino-N-(2-hydroxyethyl)-4-(trifluoromethylsulfanyl)butanamide has a molecular weight of 246.25 g/mol, XLogP of 0.07, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(2-hydroxyethyl)-4-(trifluoromethylsulfanyl)butanamide is sourced from PubChem (CID 59253801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).