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

C14H21FN2O2S — CID 119320067

IUPAC(2S)-2-amino-N-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-4-methylsulfanylbutanamide
SMILESCOCc1cc(CNC(=O)[C@@H](N)CCSC)ccc1F
InChIInChI=1S/C14H21FN2O2S/c1-19-9-11-7-10(3-4-12(11)15)8-17-14(18)13(16)5-6-20-2/h3-4,7,13H,5-6,8-9,16H2,1-2H3,(H,17,18)/t13-/m0/s1
InChIKeyKLHCUQKRQTZBAY-ZDUSSCGKSA-N
MW300.40 g/mol
LogP1.67
Rot. Bonds8

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

(2S)-2-amino-N-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-4-methylsulfanylbutanamide (PubChem CID 119320067) has the molecular formula C14H21FN2O2S and a molecular weight of 300.40 g/mol. Its IUPAC name is (2S)-2-amino-N-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-4-methylsulfanylbutanamide
PubChem CID119320067
Molecular FormulaC14H21FN2O2S
Molecular Weight300.40 g/mol
Exact Mass300.13
IUPAC Name(2S)-2-amino-N-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-4-methylsulfanylbutanamide
SMILESCOCc1cc(CNC(=O)[C@@H](N)CCSC)ccc1F
InChIInChI=1S/C14H21FN2O2S/c1-19-9-11-7-10(3-4-12(11)15)8-17-14(18)13(16)5-6-20-2/h3-4,7,13H,5-6,8-9,16H2,1-2H3,(H,17,18)/t13-/m0/s1
InChIKeyKLHCUQKRQTZBAY-ZDUSSCGKSA-N
XLogP1.67
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 ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-N-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-4-methylpentanamide
CID 119777546
(2S)-2-amino-N-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]-4-methylsulfanylbutanamide
CID 119301150
(2S)-2-amino-N-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-methylbutanamide;hydrochloride
CID 119320080
(2S)-2-amino-N-[[4-(4-fluorophenoxy)phenyl]methyl]-4-methylsulfanylbutanamide
CID 119274865
(2S)-2-amino-N-[(4-aminophenyl)methyl]-4-methylsulfanylbutanamide
CID 23598003
(2S)-2-amino-N-[[3-(difluoromethoxy)phenyl]methyl]-4-methylsulfanylbutanamide
CID 119311563
2-amino-N-[[4-(4-chlorophenyl)-2-fluorophenyl]methyl]-4-methylsulfanylbutanamide
CID 119340498
4-amino-N-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]butanamide
CID 119320083
N-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-2-(methylamino)acetamide
CID 119777512
(2S)-2-amino-4-methylsulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]butanamide;hydrochloride
CID 119272313
(2-fluorophenyl)methyl (2R)-2-amino-4-methylsulfanylbutanoate
CID 104909728
4-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]-N-methylbenzamide
CID 61250668

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-4-methylsulfanylbutanamide?
The IUPAC name of (2S)-2-amino-N-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-4-methylsulfanylbutanamide (CID 119320067) is (2S)-2-amino-N-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-4-methylsulfanylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-4-methylsulfanylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-4-methylsulfanylbutanamide is COCc1cc(CNC(=O)[C@@H](N)CCSC)ccc1F.
What is the InChIKey of (2S)-2-amino-N-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-4-methylsulfanylbutanamide?
The InChIKey is KLHCUQKRQTZBAY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H21FN2O2S/c1-19-9-11-7-10(3-4-12(11)15)8-17-14(18)13(16)5-6-20-2/h3-4,7,13H,5-6,8-9,16H2,1-2H3,(H,17,18)/t13-/m0/s1.
What are the key properties of (2S)-2-amino-N-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-4-methylsulfanylbutanamide?
(2S)-2-amino-N-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-4-methylsulfanylbutanamide has a molecular weight of 300.40 g/mol, XLogP of 1.67, 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-fluoro-3-(methoxymethyl)phenyl]methyl]-4-methylsulfanylbutanamide is sourced from PubChem (CID 119320067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).