(2S)-2-amino-4-methylsulfanyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)butanamide

C10H19F3N2OS — CID 61164903

IUPAC(2S)-2-amino-4-methylsulfanyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)butanamide
SMILESCSCC[C@H](N)C(=O)N(CC(F)(F)F)C(C)C
InChIInChI=1S/C10H19F3N2OS/c1-7(2)15(6-10(11,12)13)9(16)8(14)4-5-17-3/h7-8H,4-6,14H2,1-3H3/t8-/m0/s1
InChIKeyYYIBLOXYHWLZQN-QMMMGPOBSA-N
MW272.34 g/mol
LogP1.87
Rot. Bonds6

About (2S)-2-amino-4-methylsulfanyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)butanamide

(2S)-2-amino-4-methylsulfanyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)butanamide (PubChem CID 61164903) has the molecular formula C10H19F3N2OS and a molecular weight of 272.34 g/mol. Its IUPAC name is (2S)-2-amino-4-methylsulfanyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)butanamide.

Molecular Properties

Compound Name(2S)-2-amino-4-methylsulfanyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)butanamide
PubChem CID61164903
Molecular FormulaC10H19F3N2OS
Molecular Weight272.34 g/mol
Exact Mass272.12
IUPAC Name(2S)-2-amino-4-methylsulfanyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)butanamide
SMILESCSCC[C@H](N)C(=O)N(CC(F)(F)F)C(C)C
InChIInChI=1S/C10H19F3N2OS/c1-7(2)15(6-10(11,12)13)9(16)8(14)4-5-17-3/h7-8H,4-6,14H2,1-3H3/t8-/m0/s1
InChIKeyYYIBLOXYHWLZQN-QMMMGPOBSA-N
XLogP1.87
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methylsulfanyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)butanamide?
The IUPAC name of (2S)-2-amino-4-methylsulfanyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)butanamide (CID 61164903) is (2S)-2-amino-4-methylsulfanyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)butanamide.
What is the SMILES notation for (2S)-2-amino-4-methylsulfanyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)butanamide?
The canonical SMILES for (2S)-2-amino-4-methylsulfanyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)butanamide is CSCC[C@H](N)C(=O)N(CC(F)(F)F)C(C)C.
What is the InChIKey of (2S)-2-amino-4-methylsulfanyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)butanamide?
The InChIKey is YYIBLOXYHWLZQN-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H19F3N2OS/c1-7(2)15(6-10(11,12)13)9(16)8(14)4-5-17-3/h7-8H,4-6,14H2,1-3H3/t8-/m0/s1.
What are the key properties of (2S)-2-amino-4-methylsulfanyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)butanamide?
(2S)-2-amino-4-methylsulfanyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)butanamide has a molecular weight of 272.34 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methylsulfanyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)butanamide is sourced from PubChem (CID 61164903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).