(2S)-2-amino-N-[2-(3-fluorophenoxy)propyl]-4-methylsulfanylbutanamide

C14H21FN2O2S — CID 119335650

IUPAC(2S)-2-amino-N-[2-(3-fluorophenoxy)propyl]-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)NCC(C)Oc1cccc(F)c1
InChIInChI=1S/C14H21FN2O2S/c1-10(19-12-5-3-4-11(15)8-12)9-17-14(18)13(16)6-7-20-2/h3-5,8,10,13H,6-7,9,16H2,1-2H3,(H,17,18)/t10?,13-/m0/s1
InChIKeyHSJYQPWYCKFWFI-HQVZTVAUSA-N
MW300.40 g/mol
LogP1.79
Rot. Bonds8

About (2S)-2-amino-N-[2-(3-fluorophenoxy)propyl]-4-methylsulfanylbutanamide

(2S)-2-amino-N-[2-(3-fluorophenoxy)propyl]-4-methylsulfanylbutanamide (PubChem CID 119335650) has the molecular formula C14H21FN2O2S and a molecular weight of 300.40 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-(3-fluorophenoxy)propyl]-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[2-(3-fluorophenoxy)propyl]-4-methylsulfanylbutanamide
PubChem CID119335650
Molecular FormulaC14H21FN2O2S
Molecular Weight300.40 g/mol
Exact Mass300.13
IUPAC Name(2S)-2-amino-N-[2-(3-fluorophenoxy)propyl]-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)NCC(C)Oc1cccc(F)c1
InChIInChI=1S/C14H21FN2O2S/c1-10(19-12-5-3-4-11(15)8-12)9-17-14(18)13(16)6-7-20-2/h3-5,8,10,13H,6-7,9,16H2,1-2H3,(H,17,18)/t10?,13-/m0/s1
InChIKeyHSJYQPWYCKFWFI-HQVZTVAUSA-N
XLogP1.79
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-N-[2-(3-fluorophenoxy)propyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119335649
(2S)-2-amino-N-[2-(3-methylphenoxy)propyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119335742
(2S)-2-amino-N-[2-(3-chlorophenoxy)propyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119336983
(2S)-2-amino-N-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-4-methylsulfanylbutanamide
CID 119328598
(2S)-2-amino-N-[2-(2-methylphenoxy)propyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119335774
(2S)-2-amino-N-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119328597
3-amino-N-[2-(3-fluorophenoxy)propyl]-2-methyl-3-phenylpropanamide;hydrochloride
CID 119804745
(2S)-2-amino-N-[[3-(difluoromethoxy)phenyl]methyl]-4-methylsulfanylbutanamide
CID 119311563
2-amino-N-[2-(3-bromophenoxy)propyl]pentanamide;hydrochloride
CID 119335567
1-[2-(3-fluorophenoxy)propyl]-3-(4-hydroxy-2-methylbutyl)urea
CID 111508454
(2S)-2-amino-N-[[4-(4-fluorophenoxy)phenyl]methyl]-4-methylsulfanylbutanamide
CID 119274865
(2R)-2-amino-N-[1-[3-(difluoromethoxy)phenyl]ethyl]-4-methylsulfanylbutanamide
CID 104907136

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-(3-fluorophenoxy)propyl]-4-methylsulfanylbutanamide?
The IUPAC name of (2S)-2-amino-N-[2-(3-fluorophenoxy)propyl]-4-methylsulfanylbutanamide (CID 119335650) is (2S)-2-amino-N-[2-(3-fluorophenoxy)propyl]-4-methylsulfanylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[2-(3-fluorophenoxy)propyl]-4-methylsulfanylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[2-(3-fluorophenoxy)propyl]-4-methylsulfanylbutanamide is CSCC[C@H](N)C(=O)NCC(C)Oc1cccc(F)c1.
What is the InChIKey of (2S)-2-amino-N-[2-(3-fluorophenoxy)propyl]-4-methylsulfanylbutanamide?
The InChIKey is HSJYQPWYCKFWFI-HQVZTVAUSA-N. The full InChI is InChI=1S/C14H21FN2O2S/c1-10(19-12-5-3-4-11(15)8-12)9-17-14(18)13(16)6-7-20-2/h3-5,8,10,13H,6-7,9,16H2,1-2H3,(H,17,18)/t10?,13-/m0/s1.
What are the key properties of (2S)-2-amino-N-[2-(3-fluorophenoxy)propyl]-4-methylsulfanylbutanamide?
(2S)-2-amino-N-[2-(3-fluorophenoxy)propyl]-4-methylsulfanylbutanamide has a molecular weight of 300.40 g/mol, XLogP of 1.79, 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-[2-(3-fluorophenoxy)propyl]-4-methylsulfanylbutanamide is sourced from PubChem (CID 119335650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).