(2S)-2-amino-N-(2-bromo-4,6-difluorophenyl)-4-methylsulfanylbutanamide

C11H13BrF2N2OS — CID 61149337

IUPAC(2S)-2-amino-N-(2-bromo-4,6-difluorophenyl)-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)Nc1c(F)cc(F)cc1Br
InChIInChI=1S/C11H13BrF2N2OS/c1-18-3-2-9(15)11(17)16-10-7(12)4-6(13)5-8(10)14/h4-5,9H,2-3,15H2,1H3,(H,16,17)/t9-/m0/s1
InChIKeyICTBOPYGWWBDLO-VIFPVBQESA-N
MW339.21 g/mol
LogP2.75
Rot. Bonds5

About (2S)-2-amino-N-(2-bromo-4,6-difluorophenyl)-4-methylsulfanylbutanamide

(2S)-2-amino-N-(2-bromo-4,6-difluorophenyl)-4-methylsulfanylbutanamide (PubChem CID 61149337) has the molecular formula C11H13BrF2N2OS and a molecular weight of 339.21 g/mol. Its IUPAC name is (2S)-2-amino-N-(2-bromo-4,6-difluorophenyl)-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(2-bromo-4,6-difluorophenyl)-4-methylsulfanylbutanamide
PubChem CID61149337
Molecular FormulaC11H13BrF2N2OS
Molecular Weight339.21 g/mol
Exact Mass337.99
IUPAC Name(2S)-2-amino-N-(2-bromo-4,6-difluorophenyl)-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)Nc1c(F)cc(F)cc1Br
InChIInChI=1S/C11H13BrF2N2OS/c1-18-3-2-9(15)11(17)16-10-7(12)4-6(13)5-8(10)14/h4-5,9H,2-3,15H2,1H3,(H,16,17)/t9-/m0/s1
InChIKeyICTBOPYGWWBDLO-VIFPVBQESA-N
XLogP2.75
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.21
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-amino-N-(2-bromo-6-fluorophenyl)-4-methylsulfanylbutanamide
CID 107599885
2-amino-N-(2-bromo-4,6-difluorophenyl)-3-methoxypropanamide
CID 81081448
(2S)-2-amino-N-(3,5-difluoro-4-iodophenyl)-4-methylsulfanylbutanamide;hydrochloride
CID 119312520
(2S)-2-amino-N-(2,4,6-trifluorophenyl)hexanamide
CID 107145817
(2R)-2-amino-N-(2-bromophenyl)-4-methylsulfanylbutanamide
CID 104906820
(2S)-2-amino-N-(4-fluoro-3-methylphenyl)-4-methylsulfanylbutanamide
CID 55119461
(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-(2-fluoro-4-methylphenyl)-4-methylsulfanylbutanamide
CID 61148606
4-(2-bromo-4,6-difluoroanilino)-2,3-dimethyl-4-oxobutanoic acid
CID 103496506
4-amino-5-(2-bromo-6-chloro-4-fluoroanilino)-5-oxopentanoic acid
CID 107611890
(2S)-2-amino-N-(2-fluoro-4,5-dimethoxyphenyl)-4-methylsulfanylbutanamide
CID 119320409

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(2-bromo-4,6-difluorophenyl)-4-methylsulfanylbutanamide?
The IUPAC name of (2S)-2-amino-N-(2-bromo-4,6-difluorophenyl)-4-methylsulfanylbutanamide (CID 61149337) is (2S)-2-amino-N-(2-bromo-4,6-difluorophenyl)-4-methylsulfanylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-(2-bromo-4,6-difluorophenyl)-4-methylsulfanylbutanamide?
The canonical SMILES for (2S)-2-amino-N-(2-bromo-4,6-difluorophenyl)-4-methylsulfanylbutanamide is CSCC[C@H](N)C(=O)Nc1c(F)cc(F)cc1Br.
What is the InChIKey of (2S)-2-amino-N-(2-bromo-4,6-difluorophenyl)-4-methylsulfanylbutanamide?
The InChIKey is ICTBOPYGWWBDLO-VIFPVBQESA-N. The full InChI is InChI=1S/C11H13BrF2N2OS/c1-18-3-2-9(15)11(17)16-10-7(12)4-6(13)5-8(10)14/h4-5,9H,2-3,15H2,1H3,(H,16,17)/t9-/m0/s1.
What are the key properties of (2S)-2-amino-N-(2-bromo-4,6-difluorophenyl)-4-methylsulfanylbutanamide?
(2S)-2-amino-N-(2-bromo-4,6-difluorophenyl)-4-methylsulfanylbutanamide has a molecular weight of 339.21 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(2-bromo-4,6-difluorophenyl)-4-methylsulfanylbutanamide is sourced from PubChem (CID 61149337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).