3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-fluoro-4-methylbenzamide

C13H18FN3O2S — CID 61180681

IUPAC3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-fluoro-4-methylbenzamide
SMILESCSCC[C@H](N)C(=O)Nc1cc(C(N)=O)cc(F)c1C
InChIInChI=1S/C13H18FN3O2S/c1-7-9(14)5-8(12(16)18)6-11(7)17-13(19)10(15)3-4-20-2/h5-6,10H,3-4,15H2,1-2H3,(H2,16,18)(H,17,19)/t10-/m0/s1
InChIKeySXZWYLQUSQWAAA-JTQLQIEISA-N
MW299.37 g/mol
LogP1.25
Rot. Bonds6

About 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-fluoro-4-methylbenzamide

3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-fluoro-4-methylbenzamide (PubChem CID 61180681) has the molecular formula C13H18FN3O2S and a molecular weight of 299.37 g/mol. Its IUPAC name is 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-fluoro-4-methylbenzamide.

Molecular Properties

Compound Name3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-fluoro-4-methylbenzamide
PubChem CID61180681
Molecular FormulaC13H18FN3O2S
Molecular Weight299.37 g/mol
Exact Mass299.11
IUPAC Name3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-fluoro-4-methylbenzamide
SMILESCSCC[C@H](N)C(=O)Nc1cc(C(N)=O)cc(F)c1C
InChIInChI=1S/C13H18FN3O2S/c1-7-9(14)5-8(12(16)18)6-11(7)17-13(19)10(15)3-4-20-2/h5-6,10H,3-4,15H2,1-2H3,(H2,16,18)(H,17,19)/t10-/m0/s1
InChIKeySXZWYLQUSQWAAA-JTQLQIEISA-N
XLogP1.25
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-amino-4-methylpentanoyl)amino]-5-fluoro-4-methylbenzamide
CID 43713949
(2S)-2-amino-N-(2-fluoro-4-methylphenyl)-4-methylsulfanylbutanamide
CID 61148606
3-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]-5-fluoro-4-methylbenzamide
CID 103928965
(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-4,5-dimethoxyphenyl)-4-methylsulfanylbutanamide
CID 119320409
(2R)-2-amino-N-(5-chloro-2-methylphenyl)-4-methylsulfanylbutanamide
CID 104906873
(2S)-2-amino-N-(4-fluoro-3-methylphenyl)-4-methylsulfanylbutanamide
CID 55119461
3-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-2-methylbenzoic acid
CID 104907066
3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-hydroxybenzoic acid
CID 107265156
(2R)-2-amino-N-(2-cyano-4-fluorophenyl)-4-methylsulfanylbutanamide
CID 104908920
(2S)-2-amino-N-(3,5-difluoro-4-iodophenyl)-4-methylsulfanylbutanamide;hydrochloride
CID 119312520

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-fluoro-4-methylbenzamide?
The IUPAC name of 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-fluoro-4-methylbenzamide (CID 61180681) is 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-fluoro-4-methylbenzamide.
What is the SMILES notation for 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-fluoro-4-methylbenzamide?
The canonical SMILES for 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-fluoro-4-methylbenzamide is CSCC[C@H](N)C(=O)Nc1cc(C(N)=O)cc(F)c1C.
What is the InChIKey of 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-fluoro-4-methylbenzamide?
The InChIKey is SXZWYLQUSQWAAA-JTQLQIEISA-N. The full InChI is InChI=1S/C13H18FN3O2S/c1-7-9(14)5-8(12(16)18)6-11(7)17-13(19)10(15)3-4-20-2/h5-6,10H,3-4,15H2,1-2H3,(H2,16,18)(H,17,19)/t10-/m0/s1.
What are the key properties of 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-fluoro-4-methylbenzamide?
3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-fluoro-4-methylbenzamide has a molecular weight of 299.37 g/mol, XLogP of 1.25, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-fluoro-4-methylbenzamide is sourced from PubChem (CID 61180681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).