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

C18H21FN2O2S — CID 119274865

IUPAC(2S)-2-amino-N-[[4-(4-fluorophenoxy)phenyl]methyl]-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)NCc1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C18H21FN2O2S/c1-24-11-10-17(20)18(22)21-12-13-2-6-15(7-3-13)23-16-8-4-14(19)5-9-16/h2-9,17H,10-12,20H2,1H3,(H,21,22)/t17-/m0/s1
InChIKeyJVVPZDYZMOXMAT-KRWDZBQOSA-N
MW348.44 g/mol
LogP3.31
Rot. Bonds8

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

(2S)-2-amino-N-[[4-(4-fluorophenoxy)phenyl]methyl]-4-methylsulfanylbutanamide (PubChem CID 119274865) has the molecular formula C18H21FN2O2S and a molecular weight of 348.44 g/mol. Its IUPAC name is (2S)-2-amino-N-[[4-(4-fluorophenoxy)phenyl]methyl]-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[[4-(4-fluorophenoxy)phenyl]methyl]-4-methylsulfanylbutanamide
PubChem CID119274865
Molecular FormulaC18H21FN2O2S
Molecular Weight348.44 g/mol
Exact Mass348.13
IUPAC Name(2S)-2-amino-N-[[4-(4-fluorophenoxy)phenyl]methyl]-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)NCc1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C18H21FN2O2S/c1-24-11-10-17(20)18(22)21-12-13-2-6-15(7-3-13)23-16-8-4-14(19)5-9-16/h2-9,17H,10-12,20H2,1H3,(H,21,22)/t17-/m0/s1
InChIKeyJVVPZDYZMOXMAT-KRWDZBQOSA-N
XLogP3.31
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-amino-N-[[4-(4-fluorophenoxy)phenyl]methyl]-4-methylsulfanylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-amino-N-[(4-aminophenyl)methyl]-4-methylsulfanylbutanamide
CID 23598003
4-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]-N-methylbenzamide
CID 61250668
(2R)-2-amino-4-methylsulfanyl-N-[(4-sulfamoylphenyl)methyl]butanamide
CID 104906766
(2S)-2-amino-N-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]-4-methylsulfanylbutanamide
CID 119301150
(2S)-2-amino-N-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-4-methylsulfanylbutanamide
CID 119320067
(2S)-2-amino-N-[[2-(4-methylphenoxy)phenyl]methyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119320237
(2S)-2-amino-N-[[3-(difluoromethoxy)phenyl]methyl]-4-methylsulfanylbutanamide
CID 119311563
(2R)-2-amino-N-[2-(4-methoxyphenyl)ethyl]-4-methylsulfanylbutanamide
CID 104906757
N-[(2S)-1-[(4-fluorophenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 2650026
(2R)-2-amino-N-(furan-3-ylmethyl)-4-methylsulfanylbutanamide
CID 104909117
(2S)-2-amino-N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]butanamide
CID 119847800
(2S)-2-amino-N-[(1,5-dimethylpyrrol-2-yl)methyl]-4-methylsulfanylbutanamide
CID 61156149

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[[4-(4-fluorophenoxy)phenyl]methyl]-4-methylsulfanylbutanamide?
The IUPAC name of (2S)-2-amino-N-[[4-(4-fluorophenoxy)phenyl]methyl]-4-methylsulfanylbutanamide (CID 119274865) is (2S)-2-amino-N-[[4-(4-fluorophenoxy)phenyl]methyl]-4-methylsulfanylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[[4-(4-fluorophenoxy)phenyl]methyl]-4-methylsulfanylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[[4-(4-fluorophenoxy)phenyl]methyl]-4-methylsulfanylbutanamide is CSCC[C@H](N)C(=O)NCc1ccc(Oc2ccc(F)cc2)cc1.
What is the InChIKey of (2S)-2-amino-N-[[4-(4-fluorophenoxy)phenyl]methyl]-4-methylsulfanylbutanamide?
The InChIKey is JVVPZDYZMOXMAT-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H21FN2O2S/c1-24-11-10-17(20)18(22)21-12-13-2-6-15(7-3-13)23-16-8-4-14(19)5-9-16/h2-9,17H,10-12,20H2,1H3,(H,21,22)/t17-/m0/s1.
What are the key properties of (2S)-2-amino-N-[[4-(4-fluorophenoxy)phenyl]methyl]-4-methylsulfanylbutanamide?
(2S)-2-amino-N-[[4-(4-fluorophenoxy)phenyl]methyl]-4-methylsulfanylbutanamide has a molecular weight of 348.44 g/mol, XLogP of 3.31, 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-[[4-(4-fluorophenoxy)phenyl]methyl]-4-methylsulfanylbutanamide is sourced from PubChem (CID 119274865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).