(2S)-2-amino-4-methylsulfanyl-N-[4-(trifluoromethoxy)phenyl]butanamide

C12H15F3N2O2S — CID 61149114

IUPAC(2S)-2-amino-4-methylsulfanyl-N-[4-(trifluoromethoxy)phenyl]butanamide
SMILESCSCC[C@H](N)C(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C12H15F3N2O2S/c1-20-7-6-10(16)11(18)17-8-2-4-9(5-3-8)19-12(13,14)15/h2-5,10H,6-7,16H2,1H3,(H,17,18)/t10-/m0/s1
InChIKeyMFDZBWWCNSSSHQ-JTQLQIEISA-N
MW308.33 g/mol
LogP2.60
Rot. Bonds6

About (2S)-2-amino-4-methylsulfanyl-N-[4-(trifluoromethoxy)phenyl]butanamide

(2S)-2-amino-4-methylsulfanyl-N-[4-(trifluoromethoxy)phenyl]butanamide (PubChem CID 61149114) has the molecular formula C12H15F3N2O2S and a molecular weight of 308.33 g/mol. Its IUPAC name is (2S)-2-amino-4-methylsulfanyl-N-[4-(trifluoromethoxy)phenyl]butanamide.

Molecular Properties

Compound Name(2S)-2-amino-4-methylsulfanyl-N-[4-(trifluoromethoxy)phenyl]butanamide
PubChem CID61149114
Molecular FormulaC12H15F3N2O2S
Molecular Weight308.33 g/mol
Exact Mass308.08
IUPAC Name(2S)-2-amino-4-methylsulfanyl-N-[4-(trifluoromethoxy)phenyl]butanamide
SMILESCSCC[C@H](N)C(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C12H15F3N2O2S/c1-20-7-6-10(16)11(18)17-8-2-4-9(5-3-8)19-12(13,14)15/h2-5,10H,6-7,16H2,1H3,(H,17,18)/t10-/m0/s1
InChIKeyMFDZBWWCNSSSHQ-JTQLQIEISA-N
XLogP2.60
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-amino-4-methylsulfanyl-N-[3-(trifluoromethoxy)phenyl]butanamide
CID 104906851
(2S)-2-amino-N-[4-[2-(methylamino)-2-oxoethoxy]phenyl]-4-methylsulfanylbutanamide
CID 119319639
ethyl N-[4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]carbamate
CID 104907269
(2S)-2-amino-4-methylsulfanyl-N-[4-(propanoylamino)phenyl]butanamide
CID 61179133
(2S)-2-amino-N-[4-[2-(methylamino)-2-oxoethoxy]phenyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119319638
methyl 3-[4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]phenoxy]propanoate;hydrochloride
CID 119311109
4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-N-propan-2-ylbenzamide
CID 61180699
(2S)-2-amino-4-methylsulfanyl-N-pyridin-4-ylbutanamide
CID 61148006
(2R)-2-amino-4-methylsulfanyl-N-[6-(trifluoromethyl)-3-pyridinyl]butanamide
CID 104908933
(2S)-2-amino-3-methyl-N-[4-(trifluoromethoxy)phenyl]pentanamide
CID 61172450
4-amino-2-methyl-N-[4-(trifluoromethoxy)phenyl]butanamide
CID 80542337
(2R)-2-amino-N-[4-(ethylsulfonylamino)phenyl]-4-methylsulfanylbutanamide
CID 104907564

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methylsulfanyl-N-[4-(trifluoromethoxy)phenyl]butanamide?
The IUPAC name of (2S)-2-amino-4-methylsulfanyl-N-[4-(trifluoromethoxy)phenyl]butanamide (CID 61149114) is (2S)-2-amino-4-methylsulfanyl-N-[4-(trifluoromethoxy)phenyl]butanamide.
What is the SMILES notation for (2S)-2-amino-4-methylsulfanyl-N-[4-(trifluoromethoxy)phenyl]butanamide?
The canonical SMILES for (2S)-2-amino-4-methylsulfanyl-N-[4-(trifluoromethoxy)phenyl]butanamide is CSCC[C@H](N)C(=O)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (2S)-2-amino-4-methylsulfanyl-N-[4-(trifluoromethoxy)phenyl]butanamide?
The InChIKey is MFDZBWWCNSSSHQ-JTQLQIEISA-N. The full InChI is InChI=1S/C12H15F3N2O2S/c1-20-7-6-10(16)11(18)17-8-2-4-9(5-3-8)19-12(13,14)15/h2-5,10H,6-7,16H2,1H3,(H,17,18)/t10-/m0/s1.
What are the key properties of (2S)-2-amino-4-methylsulfanyl-N-[4-(trifluoromethoxy)phenyl]butanamide?
(2S)-2-amino-4-methylsulfanyl-N-[4-(trifluoromethoxy)phenyl]butanamide has a molecular weight of 308.33 g/mol, XLogP of 2.60, 6 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-[4-(trifluoromethoxy)phenyl]butanamide is sourced from PubChem (CID 61149114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).