(2S)-2-amino-N-(2-fluoro-4,5-dimethoxyphenyl)-4-methylsulfanylbutanamide

C13H19FN2O3S — CID 119320409

IUPAC(2S)-2-amino-N-(2-fluoro-4,5-dimethoxyphenyl)-4-methylsulfanylbutanamide
SMILESCOc1cc(F)c(NC(=O)[C@@H](N)CCSC)cc1OC
InChIInChI=1S/C13H19FN2O3S/c1-18-11-6-8(14)10(7-12(11)19-2)16-13(17)9(15)4-5-20-3/h6-7,9H,4-5,15H2,1-3H3,(H,16,17)/t9-/m0/s1
InChIKeySZXOGPRKRXUGEI-VIFPVBQESA-N
MW302.37 g/mol
LogP1.86
Rot. Bonds7

About (2S)-2-amino-N-(2-fluoro-4,5-dimethoxyphenyl)-4-methylsulfanylbutanamide

(2S)-2-amino-N-(2-fluoro-4,5-dimethoxyphenyl)-4-methylsulfanylbutanamide (PubChem CID 119320409) has the molecular formula C13H19FN2O3S and a molecular weight of 302.37 g/mol. Its IUPAC name is (2S)-2-amino-N-(2-fluoro-4,5-dimethoxyphenyl)-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(2-fluoro-4,5-dimethoxyphenyl)-4-methylsulfanylbutanamide
PubChem CID119320409
Molecular FormulaC13H19FN2O3S
Molecular Weight302.37 g/mol
Exact Mass302.11
IUPAC Name(2S)-2-amino-N-(2-fluoro-4,5-dimethoxyphenyl)-4-methylsulfanylbutanamide
SMILESCOc1cc(F)c(NC(=O)[C@@H](N)CCSC)cc1OC
InChIInChI=1S/C13H19FN2O3S/c1-18-11-6-8(14)10(7-12(11)19-2)16-13(17)9(15)4-5-20-3/h6-7,9H,4-5,15H2,1-3H3,(H,16,17)/t9-/m0/s1
InChIKeySZXOGPRKRXUGEI-VIFPVBQESA-N
XLogP1.86
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-N-(4-fluoro-2-methoxyphenyl)-4-methylsulfanylbutanamide
CID 54967553
(2R)-2-amino-N-(2,4-dibromo-5-methoxyphenyl)-4-methylsulfanylbutanamide
CID 103413900
(2S)-2-amino-N-(2-fluoro-4-methylphenyl)-4-methylsulfanylbutanamide
CID 61148606
4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-chloro-2-methoxybenzoic acid
CID 61162190
methyl 2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-4-fluorobenzoate
CID 104907468
3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-fluoro-4-methylbenzamide
CID 61180681
(2S)-2-amino-N-(5-fluoro-2-methylphenyl)-4-methylsulfanylbutanamide
CID 61149301
2-amino-N-(5-fluoro-2-methylphenyl)-4-methylsulfanylbutanamide
CID 76892783
(2S)-2-amino-N-(4-chloro-3-methoxyphenyl)-4-methylsulfanylbutanamide
CID 107621717
2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methoxybenzoic acid
CID 104908879
2-amino-N-(2-bromo-4,5-dimethoxyphenyl)pentanamide;hydrochloride
CID 119301241
(2S)-2-amino-N-(3,5-difluoro-4-iodophenyl)-4-methylsulfanylbutanamide;hydrochloride
CID 119312520

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(2-fluoro-4,5-dimethoxyphenyl)-4-methylsulfanylbutanamide?
The IUPAC name of (2S)-2-amino-N-(2-fluoro-4,5-dimethoxyphenyl)-4-methylsulfanylbutanamide (CID 119320409) is (2S)-2-amino-N-(2-fluoro-4,5-dimethoxyphenyl)-4-methylsulfanylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-(2-fluoro-4,5-dimethoxyphenyl)-4-methylsulfanylbutanamide?
The canonical SMILES for (2S)-2-amino-N-(2-fluoro-4,5-dimethoxyphenyl)-4-methylsulfanylbutanamide is COc1cc(F)c(NC(=O)[C@@H](N)CCSC)cc1OC.
What is the InChIKey of (2S)-2-amino-N-(2-fluoro-4,5-dimethoxyphenyl)-4-methylsulfanylbutanamide?
The InChIKey is SZXOGPRKRXUGEI-VIFPVBQESA-N. The full InChI is InChI=1S/C13H19FN2O3S/c1-18-11-6-8(14)10(7-12(11)19-2)16-13(17)9(15)4-5-20-3/h6-7,9H,4-5,15H2,1-3H3,(H,16,17)/t9-/m0/s1.
What are the key properties of (2S)-2-amino-N-(2-fluoro-4,5-dimethoxyphenyl)-4-methylsulfanylbutanamide?
(2S)-2-amino-N-(2-fluoro-4,5-dimethoxyphenyl)-4-methylsulfanylbutanamide has a molecular weight of 302.37 g/mol, XLogP of 1.86, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(2-fluoro-4,5-dimethoxyphenyl)-4-methylsulfanylbutanamide is sourced from PubChem (CID 119320409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).