(2S)-2-amino-4-methylsulfanyl-N-[2-[2-(trifluoromethyl)phenoxy]butyl]butanamide;hydrochloride

C16H24ClF3N2O2S — CID 119344754

IUPAC(2S)-2-amino-4-methylsulfanyl-N-[2-[2-(trifluoromethyl)phenoxy]butyl]butanamide;hydrochloride
SMILESCCC(CNC(=O)[C@@H](N)CCSC)Oc1ccccc1C(F)(F)F.Cl
InChIInChI=1S/C16H23F3N2O2S.ClH/c1-3-11(10-21-15(22)13(20)8-9-24-2)23-14-7-5-4-6-12(14)16(17,18)19;/h4-7,11,13H,3,8-10,20H2,1-2H3,(H,21,22);1H/t11?,13-;/m0./s1
InChIKeyYXFSRQXPVLXJRQ-IYWIJXFJSA-N
MW400.89 g/mol
LogP3.48
Rot. Bonds9

About (2S)-2-amino-4-methylsulfanyl-N-[2-[2-(trifluoromethyl)phenoxy]butyl]butanamide;hydrochloride

(2S)-2-amino-4-methylsulfanyl-N-[2-[2-(trifluoromethyl)phenoxy]butyl]butanamide;hydrochloride (PubChem CID 119344754) has the molecular formula C16H24ClF3N2O2S and a molecular weight of 400.89 g/mol. Its IUPAC name is (2S)-2-amino-4-methylsulfanyl-N-[2-[2-(trifluoromethyl)phenoxy]butyl]butanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-4-methylsulfanyl-N-[2-[2-(trifluoromethyl)phenoxy]butyl]butanamide;hydrochloride
PubChem CID119344754
Molecular FormulaC16H24ClF3N2O2S
Molecular Weight400.89 g/mol
Exact Mass400.12
IUPAC Name(2S)-2-amino-4-methylsulfanyl-N-[2-[2-(trifluoromethyl)phenoxy]butyl]butanamide;hydrochloride
SMILESCCC(CNC(=O)[C@@H](N)CCSC)Oc1ccccc1C(F)(F)F.Cl
InChIInChI=1S/C16H23F3N2O2S.ClH/c1-3-11(10-21-15(22)13(20)8-9-24-2)23-14-7-5-4-6-12(14)16(17,18)19;/h4-7,11,13H,3,8-10,20H2,1-2H3,(H,21,22);1H/t11?,13-;/m0./s1
InChIKeyYXFSRQXPVLXJRQ-IYWIJXFJSA-N
XLogP3.48
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.89
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-N-[2-(2-tert-butylphenoxy)ethyl]-4-methylsulfanylbutanamide
CID 119321803
(2S)-2-amino-N-[2-(2-methylphenoxy)propyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119335774
2-amino-4-methylsulfanyl-N-(2-phenylbutyl)butanamide;hydrochloride
CID 119271728
N-[2-[2-(trifluoromethyl)phenoxy]butyl]-1,3-thiazolidine-4-carboxamide
CID 119344747
2-amino-N-[2-(2-chlorophenoxy)butyl]-4-methylsulfonylbutanamide;hydrochloride
CID 119957708
(2S,5R)-5-(aminomethyl)-N-[2-[2-(trifluoromethyl)phenoxy]butyl]oxolane-2-carboxamide;hydrochloride
CID 120796477
N-[(2S)-2-[2-(trifluoromethyl)phenoxy]butyl]oxane-4-carboxamide
CID 97016575
(2S)-2-amino-N-[2-(2-fluorophenoxy)butyl]propanamide;hydrochloride
CID 119340588
(2S)-2-amino-N-[2-(2-fluorophenoxy)butyl]-3-phenylpropanamide
CID 119340597
N-[2-[2-(trifluoromethyl)phenoxy]butyl]pyrrolidine-2-carboxamide
CID 119344757
(2R)-5-oxo-N-[(2R)-2-[2-(trifluoromethyl)phenoxy]butyl]pyrrolidine-2-carboxamide
CID 97018652
(2S)-2-amino-4-methylsulfanyl-N-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]butanamide
CID 119315071

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methylsulfanyl-N-[2-[2-(trifluoromethyl)phenoxy]butyl]butanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-4-methylsulfanyl-N-[2-[2-(trifluoromethyl)phenoxy]butyl]butanamide;hydrochloride (CID 119344754) is (2S)-2-amino-4-methylsulfanyl-N-[2-[2-(trifluoromethyl)phenoxy]butyl]butanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-4-methylsulfanyl-N-[2-[2-(trifluoromethyl)phenoxy]butyl]butanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-4-methylsulfanyl-N-[2-[2-(trifluoromethyl)phenoxy]butyl]butanamide;hydrochloride is CCC(CNC(=O)[C@@H](N)CCSC)Oc1ccccc1C(F)(F)F.Cl.
What is the InChIKey of (2S)-2-amino-4-methylsulfanyl-N-[2-[2-(trifluoromethyl)phenoxy]butyl]butanamide;hydrochloride?
The InChIKey is YXFSRQXPVLXJRQ-IYWIJXFJSA-N. The full InChI is InChI=1S/C16H23F3N2O2S.ClH/c1-3-11(10-21-15(22)13(20)8-9-24-2)23-14-7-5-4-6-12(14)16(17,18)19;/h4-7,11,13H,3,8-10,20H2,1-2H3,(H,21,22);1H/t11?,13-;/m0./s1.
What are the key properties of (2S)-2-amino-4-methylsulfanyl-N-[2-[2-(trifluoromethyl)phenoxy]butyl]butanamide;hydrochloride?
(2S)-2-amino-4-methylsulfanyl-N-[2-[2-(trifluoromethyl)phenoxy]butyl]butanamide;hydrochloride has a molecular weight of 400.89 g/mol, XLogP of 3.48, 9 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-[2-[2-(trifluoromethyl)phenoxy]butyl]butanamide;hydrochloride is sourced from PubChem (CID 119344754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).