2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-6-fluorobenzoic acid

C12H15FN2O3S — CID 104907999

IUPAC2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-6-fluorobenzoic acid
SMILESCSCC[C@@H](N)C(=O)Nc1cccc(F)c1C(=O)O
InChIInChI=1S/C12H15FN2O3S/c1-19-6-5-8(14)11(16)15-9-4-2-3-7(13)10(9)12(17)18/h2-4,8H,5-6,14H2,1H3,(H,15,16)(H,17,18)/t8-/m1/s1
InChIKeyHXHCQLWBAXGBQG-MRVPVSSYSA-N
MW286.33 g/mol
LogP1.54
Rot. Bonds6

About 2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-6-fluorobenzoic acid

2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-6-fluorobenzoic acid (PubChem CID 104907999) has the molecular formula C12H15FN2O3S and a molecular weight of 286.33 g/mol. Its IUPAC name is 2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-6-fluorobenzoic acid.

Molecular Properties

Compound Name2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-6-fluorobenzoic acid
PubChem CID104907999
Molecular FormulaC12H15FN2O3S
Molecular Weight286.33 g/mol
Exact Mass286.08
IUPAC Name2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-6-fluorobenzoic acid
SMILESCSCC[C@@H](N)C(=O)Nc1cccc(F)c1C(=O)O
InChIInChI=1S/C12H15FN2O3S/c1-19-6-5-8(14)11(16)15-9-4-2-3-7(13)10(9)12(17)18/h2-4,8H,5-6,14H2,1H3,(H,15,16)(H,17,18)/t8-/m1/s1
InChIKeyHXHCQLWBAXGBQG-MRVPVSSYSA-N
XLogP1.54
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-6-fluorobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-amino-N-(2-cyano-3-fluorophenyl)-4-methylsulfanylbutanamide
CID 61154404
3-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-2-methylbenzoic acid
CID 104907066
2-[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]acetic acid
CID 62535735
(2S)-2-amino-N-(2-ethylphenyl)-4-methylsulfanylbutanamide
CID 22691889
(2R)-2-amino-N-(2-bromo-6-fluorophenyl)-4-methylsulfanylbutanamide
CID 107599885
(2R)-2-amino-N-(2-bromophenyl)-4-methylsulfanylbutanamide
CID 104906820
(2R)-2-amino-N-(2-chlorophenyl)-4-methylsulfanylbutanamide
CID 104906824
(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
methyl 2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]benzoate
CID 104907008
(2S)-2-amino-N-(6-fluoro-2-pyridinyl)-4-methylsulfanylbutanamide
CID 104893696

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-6-fluorobenzoic acid?
The IUPAC name of 2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-6-fluorobenzoic acid (CID 104907999) is 2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-6-fluorobenzoic acid.
What is the SMILES notation for 2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-6-fluorobenzoic acid?
The canonical SMILES for 2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-6-fluorobenzoic acid is CSCC[C@@H](N)C(=O)Nc1cccc(F)c1C(=O)O.
What is the InChIKey of 2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-6-fluorobenzoic acid?
The InChIKey is HXHCQLWBAXGBQG-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H15FN2O3S/c1-19-6-5-8(14)11(16)15-9-4-2-3-7(13)10(9)12(17)18/h2-4,8H,5-6,14H2,1H3,(H,15,16)(H,17,18)/t8-/m1/s1.
What are the key properties of 2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-6-fluorobenzoic acid?
2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-6-fluorobenzoic acid has a molecular weight of 286.33 g/mol, XLogP of 1.54, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-6-fluorobenzoic acid is sourced from PubChem (CID 104907999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).