(2S)-2-amino-4-methylsulfanyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]butanamide

C12H22F3N3OS — CID 61178656

IUPAC(2S)-2-amino-4-methylsulfanyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]butanamide
SMILESCSCC[C@H](N)C(=O)NCC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C12H22F3N3OS/c1-20-5-3-10(16)11(19)17-6-9-2-4-18(7-9)8-12(13,14)15/h9-10H,2-8,16H2,1H3,(H,17,19)/t9?,10-/m0/s1
InChIKeyQSIUONFNDSZURV-AXDSSHIGSA-N
MW313.39 g/mol
LogP1.07
Rot. Bonds7

About (2S)-2-amino-4-methylsulfanyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]butanamide

(2S)-2-amino-4-methylsulfanyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]butanamide (PubChem CID 61178656) has the molecular formula C12H22F3N3OS and a molecular weight of 313.39 g/mol. Its IUPAC name is (2S)-2-amino-4-methylsulfanyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]butanamide.

Molecular Properties

Compound Name(2S)-2-amino-4-methylsulfanyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]butanamide
PubChem CID61178656
Molecular FormulaC12H22F3N3OS
Molecular Weight313.39 g/mol
Exact Mass313.14
IUPAC Name(2S)-2-amino-4-methylsulfanyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]butanamide
SMILESCSCC[C@H](N)C(=O)NCC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C12H22F3N3OS/c1-20-5-3-10(16)11(19)17-6-9-2-4-18(7-9)8-12(13,14)15/h9-10H,2-8,16H2,1H3,(H,17,19)/t9?,10-/m0/s1
InChIKeyQSIUONFNDSZURV-AXDSSHIGSA-N
XLogP1.07
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methylsulfanyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]butanamide?
The IUPAC name of (2S)-2-amino-4-methylsulfanyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]butanamide (CID 61178656) is (2S)-2-amino-4-methylsulfanyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]butanamide.
What is the SMILES notation for (2S)-2-amino-4-methylsulfanyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]butanamide?
The canonical SMILES for (2S)-2-amino-4-methylsulfanyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]butanamide is CSCC[C@H](N)C(=O)NCC1CCN(CC(F)(F)F)C1.
What is the InChIKey of (2S)-2-amino-4-methylsulfanyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]butanamide?
The InChIKey is QSIUONFNDSZURV-AXDSSHIGSA-N. The full InChI is InChI=1S/C12H22F3N3OS/c1-20-5-3-10(16)11(19)17-6-9-2-4-18(7-9)8-12(13,14)15/h9-10H,2-8,16H2,1H3,(H,17,19)/t9?,10-/m0/s1.
What are the key properties of (2S)-2-amino-4-methylsulfanyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]butanamide?
(2S)-2-amino-4-methylsulfanyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]butanamide has a molecular weight of 313.39 g/mol, XLogP of 1.07, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methylsulfanyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]butanamide is sourced from PubChem (CID 61178656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).