(2S)-2-amino-N-[3-(difluoromethoxy)phenyl]-4-methylsulfanylbutanamide;hydrochloride

C12H17ClF2N2O2S — CID 119280795

IUPAC(2S)-2-amino-N-[3-(difluoromethoxy)phenyl]-4-methylsulfanylbutanamide;hydrochloride
SMILESCSCC[C@H](N)C(=O)Nc1cccc(OC(F)F)c1.Cl
InChIInChI=1S/C12H16F2N2O2S.ClH/c1-19-6-5-10(15)11(17)16-8-3-2-4-9(7-8)18-12(13)14;/h2-4,7,10,12H,5-6,15H2,1H3,(H,16,17);1H/t10-;/m0./s1
InChIKeyPFBMDCLTHNRODM-PPHPATTJSA-N
MW326.80 g/mol
LogP2.73
Rot. Bonds7

About (2S)-2-amino-N-[3-(difluoromethoxy)phenyl]-4-methylsulfanylbutanamide;hydrochloride

(2S)-2-amino-N-[3-(difluoromethoxy)phenyl]-4-methylsulfanylbutanamide;hydrochloride (PubChem CID 119280795) has the molecular formula C12H17ClF2N2O2S and a molecular weight of 326.80 g/mol. Its IUPAC name is (2S)-2-amino-N-[3-(difluoromethoxy)phenyl]-4-methylsulfanylbutanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[3-(difluoromethoxy)phenyl]-4-methylsulfanylbutanamide;hydrochloride
PubChem CID119280795
Molecular FormulaC12H17ClF2N2O2S
Molecular Weight326.80 g/mol
Exact Mass326.07
IUPAC Name(2S)-2-amino-N-[3-(difluoromethoxy)phenyl]-4-methylsulfanylbutanamide;hydrochloride
SMILESCSCC[C@H](N)C(=O)Nc1cccc(OC(F)F)c1.Cl
InChIInChI=1S/C12H16F2N2O2S.ClH/c1-19-6-5-10(15)11(17)16-8-3-2-4-9(7-8)18-12(13)14;/h2-4,7,10,12H,5-6,15H2,1H3,(H,16,17);1H/t10-;/m0./s1
InChIKeyPFBMDCLTHNRODM-PPHPATTJSA-N
XLogP2.73
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.80
LogP ≤ 52.73
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-[3-(difluoromethoxy)phenyl]-4-methylpentanamide;hydrochloride
CID 119707765
(2S)-N-(3-acetylphenyl)-2-amino-4-methylsulfanylbutanamide;hydrochloride
CID 119262966
(2S)-2-amino-N-[[3-(difluoromethoxy)phenyl]methyl]-4-methylsulfanylbutanamide
CID 119311563
(2S)-2-amino-N-[3-(2-anilino-2-oxoethoxy)phenyl]-4-methylsulfanylbutanamide
CID 119289681
methyl 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]benzoate;hydrochloride
CID 119266102
(2S)-2-amino-N-[3-(difluoromethoxy)phenyl]propanamide;hydrochloride
CID 119280792
(2S)-2-amino-4-methylsulfanyl-N-(3-propan-2-ylphenyl)butanamide;hydrochloride
CID 119269841
(2R)-2-amino-N-[1-[3-(difluoromethoxy)phenyl]ethyl]-4-methylsulfanylbutanamide
CID 104907136
(2S)-2-amino-N-[3-[(2-methylphenyl)methoxy]phenyl]-4-methylsulfanylbutanamide
CID 119324544
(2S)-2-amino-N-[3-(difluoromethoxy)phenyl]propanamide
CID 61146338
2-amino-4-methylsulfanyl-N-naphthalen-2-ylbutanamide;hydrochloride
CID 18408186

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[3-(difluoromethoxy)phenyl]-4-methylsulfanylbutanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[3-(difluoromethoxy)phenyl]-4-methylsulfanylbutanamide;hydrochloride (CID 119280795) is (2S)-2-amino-N-[3-(difluoromethoxy)phenyl]-4-methylsulfanylbutanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[3-(difluoromethoxy)phenyl]-4-methylsulfanylbutanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[3-(difluoromethoxy)phenyl]-4-methylsulfanylbutanamide;hydrochloride is CSCC[C@H](N)C(=O)Nc1cccc(OC(F)F)c1.Cl.
What is the InChIKey of (2S)-2-amino-N-[3-(difluoromethoxy)phenyl]-4-methylsulfanylbutanamide;hydrochloride?
The InChIKey is PFBMDCLTHNRODM-PPHPATTJSA-N. The full InChI is InChI=1S/C12H16F2N2O2S.ClH/c1-19-6-5-10(15)11(17)16-8-3-2-4-9(7-8)18-12(13)14;/h2-4,7,10,12H,5-6,15H2,1H3,(H,16,17);1H/t10-;/m0./s1.
What are the key properties of (2S)-2-amino-N-[3-(difluoromethoxy)phenyl]-4-methylsulfanylbutanamide;hydrochloride?
(2S)-2-amino-N-[3-(difluoromethoxy)phenyl]-4-methylsulfanylbutanamide;hydrochloride has a molecular weight of 326.80 g/mol, XLogP of 2.73, 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-[3-(difluoromethoxy)phenyl]-4-methylsulfanylbutanamide;hydrochloride is sourced from PubChem (CID 119280795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).