(2S)-2-amino-4-methylsulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)butanamide

C8H15F3N2O2S — CID 103795772

IUPAC(2S)-2-amino-4-methylsulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)butanamide
SMILESCSCC[C@H](N)C(=O)NCC(O)C(F)(F)F
InChIInChI=1S/C8H15F3N2O2S/c1-16-3-2-5(12)7(15)13-4-6(14)8(9,10)11/h5-6,14H,2-4,12H2,1H3,(H,13,15)/t5-,6?/m0/s1
InChIKeyIDLSVQTVJSTUBJ-ZBHICJROSA-N
MW260.28 g/mol
LogP0.11
Rot. Bonds6

About (2S)-2-amino-4-methylsulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)butanamide

(2S)-2-amino-4-methylsulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)butanamide (PubChem CID 103795772) has the molecular formula C8H15F3N2O2S and a molecular weight of 260.28 g/mol. Its IUPAC name is (2S)-2-amino-4-methylsulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)butanamide.

Molecular Properties

Compound Name(2S)-2-amino-4-methylsulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)butanamide
PubChem CID103795772
Molecular FormulaC8H15F3N2O2S
Molecular Weight260.28 g/mol
Exact Mass260.08
IUPAC Name(2S)-2-amino-4-methylsulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)butanamide
SMILESCSCC[C@H](N)C(=O)NCC(O)C(F)(F)F
InChIInChI=1S/C8H15F3N2O2S/c1-16-3-2-5(12)7(15)13-4-6(14)8(9,10)11/h5-6,14H,2-4,12H2,1H3,(H,13,15)/t5-,6?/m0/s1
InChIKeyIDLSVQTVJSTUBJ-ZBHICJROSA-N
XLogP0.11
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.28
LogP ≤ 50.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-N-(2-hydroxyethyl)-4-(trifluoromethylsulfanyl)butanamide
CID 59253801
(2S)-2-amino-N-(2-hydroxyethyl)-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide
CID 61165148
(2S)-2-amino-4-methylsulfanyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]butanamide
CID 63826551
3-methylsulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)propanamide
CID 103726229
2-(carbamoylamino)-4-methylsulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)butanamide
CID 103726279
2-(ethylsulfonylamino)-4-methylsulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)butanamide
CID 103755800
2-oxo-N-(3,3,3-trifluoro-2-hydroxypropyl)-1,3-thiazolidine-4-carboxamide
CID 103755811
N-(3,3-difluoro-2-hydroxypropyl)-3-methylsulfanylpropanamide
CID 103769619
3-(2-amino-2-oxoethyl)sulfanyl-N-(3,3-difluoro-2-hydroxypropyl)propanamide
CID 103769666
N-(3,3-difluoro-2-hydroxypropyl)-2-(ethylsulfonylamino)-4-methylsulfanylbutanamide
CID 103769932
2-(carbamoylamino)-N-(3,3-difluoro-2-hydroxypropyl)-4-methylsulfanylbutanamide
CID 103770071
N-(3,3-difluoro-2-hydroxypropyl)-2-oxo-1,3-thiazolidine-4-carboxamide
CID 103770387

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methylsulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)butanamide?
The IUPAC name of (2S)-2-amino-4-methylsulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)butanamide (CID 103795772) is (2S)-2-amino-4-methylsulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)butanamide.
What is the SMILES notation for (2S)-2-amino-4-methylsulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)butanamide?
The canonical SMILES for (2S)-2-amino-4-methylsulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)butanamide is CSCC[C@H](N)C(=O)NCC(O)C(F)(F)F.
What is the InChIKey of (2S)-2-amino-4-methylsulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)butanamide?
The InChIKey is IDLSVQTVJSTUBJ-ZBHICJROSA-N. The full InChI is InChI=1S/C8H15F3N2O2S/c1-16-3-2-5(12)7(15)13-4-6(14)8(9,10)11/h5-6,14H,2-4,12H2,1H3,(H,13,15)/t5-,6?/m0/s1.
What are the key properties of (2S)-2-amino-4-methylsulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)butanamide?
(2S)-2-amino-4-methylsulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)butanamide has a molecular weight of 260.28 g/mol, XLogP of 0.11, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methylsulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)butanamide is sourced from PubChem (CID 103795772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).