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

C13H18F2N2O2S — CID 119311563

IUPAC(2S)-2-amino-N-[[3-(difluoromethoxy)phenyl]methyl]-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)NCc1cccc(OC(F)F)c1
InChIInChI=1S/C13H18F2N2O2S/c1-20-6-5-11(16)12(18)17-8-9-3-2-4-10(7-9)19-13(14)15/h2-4,7,11,13H,5-6,8,16H2,1H3,(H,17,18)/t11-/m0/s1
InChIKeyTYVIDODYXAABHZ-NSHDSACASA-N
MW304.36 g/mol
LogP1.98
Rot. Bonds8

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

(2S)-2-amino-N-[[3-(difluoromethoxy)phenyl]methyl]-4-methylsulfanylbutanamide (PubChem CID 119311563) has the molecular formula C13H18F2N2O2S and a molecular weight of 304.36 g/mol. Its IUPAC name is (2S)-2-amino-N-[[3-(difluoromethoxy)phenyl]methyl]-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[[3-(difluoromethoxy)phenyl]methyl]-4-methylsulfanylbutanamide
PubChem CID119311563
Molecular FormulaC13H18F2N2O2S
Molecular Weight304.36 g/mol
Exact Mass304.11
IUPAC Name(2S)-2-amino-N-[[3-(difluoromethoxy)phenyl]methyl]-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)NCc1cccc(OC(F)F)c1
InChIInChI=1S/C13H18F2N2O2S/c1-20-6-5-11(16)12(18)17-8-9-3-2-4-10(7-9)19-13(14)15/h2-4,7,11,13H,5-6,8,16H2,1H3,(H,17,18)/t11-/m0/s1
InChIKeyTYVIDODYXAABHZ-NSHDSACASA-N
XLogP1.98
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.36
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-N-[3-(difluoromethoxy)phenyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119280795
(2S)-2-amino-N-[[3-[(dimethylamino)methyl]phenyl]methyl]-4-methylsulfanylbutanamide
CID 119842498
(2R)-2-amino-N-[1-[3-(difluoromethoxy)phenyl]ethyl]-4-methylsulfanylbutanamide
CID 104907136
(2S)-2-amino-4-methylsulfanyl-N-[(3-sulfamoylphenyl)methyl]butanamide
CID 61180691
2-amino-N-[[3-(difluoromethoxy)phenyl]methyl]-3-methylpentanamide
CID 119763023
2-amino-N-[[3-(2,2-difluoroethoxy)phenyl]methyl]pentanamide
CID 119315367
(2S)-2-amino-N-[(3-methoxyphenyl)methyl]pentanamide
CID 107568769
(2S)-2-amino-N-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]-4-methylsulfanylbutanamide
CID 119301150
(2S)-2-amino-N-[[4-(4-fluorophenoxy)phenyl]methyl]-4-methylsulfanylbutanamide
CID 119274865
(2S)-2-amino-N-[2-(3-fluorophenoxy)propyl]-4-methylsulfanylbutanamide
CID 119335650
(2S)-2-amino-N-[(4-aminophenyl)methyl]-4-methylsulfanylbutanamide
CID 23598003
2-amino-N-[(3-ethoxyphenyl)methyl]pentanamide
CID 60872985

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[[3-(difluoromethoxy)phenyl]methyl]-4-methylsulfanylbutanamide?
The IUPAC name of (2S)-2-amino-N-[[3-(difluoromethoxy)phenyl]methyl]-4-methylsulfanylbutanamide (CID 119311563) is (2S)-2-amino-N-[[3-(difluoromethoxy)phenyl]methyl]-4-methylsulfanylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[[3-(difluoromethoxy)phenyl]methyl]-4-methylsulfanylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[[3-(difluoromethoxy)phenyl]methyl]-4-methylsulfanylbutanamide is CSCC[C@H](N)C(=O)NCc1cccc(OC(F)F)c1.
What is the InChIKey of (2S)-2-amino-N-[[3-(difluoromethoxy)phenyl]methyl]-4-methylsulfanylbutanamide?
The InChIKey is TYVIDODYXAABHZ-NSHDSACASA-N. The full InChI is InChI=1S/C13H18F2N2O2S/c1-20-6-5-11(16)12(18)17-8-9-3-2-4-10(7-9)19-13(14)15/h2-4,7,11,13H,5-6,8,16H2,1H3,(H,17,18)/t11-/m0/s1.
What are the key properties of (2S)-2-amino-N-[[3-(difluoromethoxy)phenyl]methyl]-4-methylsulfanylbutanamide?
(2S)-2-amino-N-[[3-(difluoromethoxy)phenyl]methyl]-4-methylsulfanylbutanamide has a molecular weight of 304.36 g/mol, XLogP of 1.98, 8 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]methyl]-4-methylsulfanylbutanamide is sourced from PubChem (CID 119311563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).