(2S)-2-amino-N-methyl-4-methylsulfanyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]butanamide

C10H18F3N3O2S — CID 61165285

IUPAC(2S)-2-amino-N-methyl-4-methylsulfanyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]butanamide
SMILESCSCC[C@H](N)C(=O)N(C)CC(=O)NCC(F)(F)F
InChIInChI=1S/C10H18F3N3O2S/c1-16(9(18)7(14)3-4-19-2)5-8(17)15-6-10(11,12)13/h7H,3-6,14H2,1-2H3,(H,15,17)/t7-/m0/s1
InChIKeyUXKNHICNMUNJEC-ZETCQYMHSA-N
MW301.33 g/mol
LogP0.20
Rot. Bonds7

About (2S)-2-amino-N-methyl-4-methylsulfanyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]butanamide

(2S)-2-amino-N-methyl-4-methylsulfanyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]butanamide (PubChem CID 61165285) has the molecular formula C10H18F3N3O2S and a molecular weight of 301.33 g/mol. Its IUPAC name is (2S)-2-amino-N-methyl-4-methylsulfanyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]butanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-methyl-4-methylsulfanyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]butanamide
PubChem CID61165285
Molecular FormulaC10H18F3N3O2S
Molecular Weight301.33 g/mol
Exact Mass301.11
IUPAC Name(2S)-2-amino-N-methyl-4-methylsulfanyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]butanamide
SMILESCSCC[C@H](N)C(=O)N(C)CC(=O)NCC(F)(F)F
InChIInChI=1S/C10H18F3N3O2S/c1-16(9(18)7(14)3-4-19-2)5-8(17)15-6-10(11,12)13/h7H,3-6,14H2,1-2H3,(H,15,17)/t7-/m0/s1
InChIKeyUXKNHICNMUNJEC-ZETCQYMHSA-N
XLogP0.20
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.33
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-amino-N-methyl-4-methylsulfanyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]butanamide with MolForge

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Related Compounds

2-amino-N-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]hexanamide
CID 54871547
3-amino-4-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]-4-oxobutanoic acid
CID 64894367
2-amino-3-methoxy-N-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]propanamide
CID 81082824
(2S)-2-amino-N-[2-(3-methoxypropylamino)-2-oxoethyl]-N-methyl-4-methylsulfanylbutanamide
CID 61163444
(2S)-2-amino-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide;hydrochloride
CID 119290996
(2S)-2-amino-N-ethyl-N-methyl-4-methylsulfanylbutanamide
CID 61154496
2-methyl-3-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]-3-oxopropanoic acid
CID 114897590
(2S)-2-amino-N-(2,2-difluoroethyl)-N-methyl-4-methylsulfanylbutanamide
CID 103795919
(2S)-2-amino-N-[2-(dimethylamino)-2-oxoethyl]-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide
CID 61163957
(2R)-2-amino-N-methyl-N-(2-methylbutan-2-yl)-4-methylsulfanylbutanamide
CID 104908509
(2R)-2-amino-N-(2-hydroxypropyl)-N-methyl-4-methylsulfanylbutanamide
CID 104908350
(2R)-2-amino-N-[2-(ethylamino)-2-oxoethyl]-N-methylpentanamide
CID 103795683

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-methyl-4-methylsulfanyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]butanamide?
The IUPAC name of (2S)-2-amino-N-methyl-4-methylsulfanyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]butanamide (CID 61165285) is (2S)-2-amino-N-methyl-4-methylsulfanyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]butanamide.
What is the SMILES notation for (2S)-2-amino-N-methyl-4-methylsulfanyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]butanamide?
The canonical SMILES for (2S)-2-amino-N-methyl-4-methylsulfanyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]butanamide is CSCC[C@H](N)C(=O)N(C)CC(=O)NCC(F)(F)F.
What is the InChIKey of (2S)-2-amino-N-methyl-4-methylsulfanyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]butanamide?
The InChIKey is UXKNHICNMUNJEC-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H18F3N3O2S/c1-16(9(18)7(14)3-4-19-2)5-8(17)15-6-10(11,12)13/h7H,3-6,14H2,1-2H3,(H,15,17)/t7-/m0/s1.
What are the key properties of (2S)-2-amino-N-methyl-4-methylsulfanyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]butanamide?
(2S)-2-amino-N-methyl-4-methylsulfanyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]butanamide has a molecular weight of 301.33 g/mol, XLogP of 0.20, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-methyl-4-methylsulfanyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]butanamide is sourced from PubChem (CID 61165285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).