(2S)-2-amino-N-(1-cyclopropylethyl)-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide

C12H21F3N2OS — CID 61165426

IUPAC(2S)-2-amino-N-(1-cyclopropylethyl)-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide
SMILESCSCC[C@H](N)C(=O)N(CC(F)(F)F)C(C)C1CC1
InChIInChI=1S/C12H21F3N2OS/c1-8(9-3-4-9)17(7-12(13,14)15)11(18)10(16)5-6-19-2/h8-10H,3-7,16H2,1-2H3/t8?,10-/m0/s1
InChIKeyVIVWBPNVQYZYRX-HTLJXXAVSA-N
MW298.37 g/mol
LogP2.26
Rot. Bonds7

About (2S)-2-amino-N-(1-cyclopropylethyl)-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide

(2S)-2-amino-N-(1-cyclopropylethyl)-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide (PubChem CID 61165426) has the molecular formula C12H21F3N2OS and a molecular weight of 298.37 g/mol. Its IUPAC name is (2S)-2-amino-N-(1-cyclopropylethyl)-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(1-cyclopropylethyl)-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide
PubChem CID61165426
Molecular FormulaC12H21F3N2OS
Molecular Weight298.37 g/mol
Exact Mass298.13
IUPAC Name(2S)-2-amino-N-(1-cyclopropylethyl)-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide
SMILESCSCC[C@H](N)C(=O)N(CC(F)(F)F)C(C)C1CC1
InChIInChI=1S/C12H21F3N2OS/c1-8(9-3-4-9)17(7-12(13,14)15)11(18)10(16)5-6-19-2/h8-10H,3-7,16H2,1-2H3/t8?,10-/m0/s1
InChIKeyVIVWBPNVQYZYRX-HTLJXXAVSA-N
XLogP2.26
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(1-cyclopropylethyl)-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide?
The IUPAC name of (2S)-2-amino-N-(1-cyclopropylethyl)-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide (CID 61165426) is (2S)-2-amino-N-(1-cyclopropylethyl)-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide.
What is the SMILES notation for (2S)-2-amino-N-(1-cyclopropylethyl)-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide?
The canonical SMILES for (2S)-2-amino-N-(1-cyclopropylethyl)-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide is CSCC[C@H](N)C(=O)N(CC(F)(F)F)C(C)C1CC1.
What is the InChIKey of (2S)-2-amino-N-(1-cyclopropylethyl)-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide?
The InChIKey is VIVWBPNVQYZYRX-HTLJXXAVSA-N. The full InChI is InChI=1S/C12H21F3N2OS/c1-8(9-3-4-9)17(7-12(13,14)15)11(18)10(16)5-6-19-2/h8-10H,3-7,16H2,1-2H3/t8?,10-/m0/s1.
What are the key properties of (2S)-2-amino-N-(1-cyclopropylethyl)-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide?
(2S)-2-amino-N-(1-cyclopropylethyl)-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide has a molecular weight of 298.37 g/mol, XLogP of 2.26, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(1-cyclopropylethyl)-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide is sourced from PubChem (CID 61165426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).