methyl 2-[(2-fluorobenzoyl)amino]-4-methylsulfanylbutanoate

C13H16FNO3S — CID 531416

IUPACmethyl 2-[(2-fluorobenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)C(CCSC)NC(=O)c1ccccc1F
InChIInChI=1S/C13H16FNO3S/c1-18-13(17)11(7-8-19-2)15-12(16)9-5-3-4-6-10(9)14/h3-6,11H,7-8H2,1-2H3,(H,15,16)
InChIKeyXHZSDFGMDUYCGQ-UHFFFAOYSA-N
MW285.34 g/mol
LogP1.85
Rot. Bonds6

About methyl 2-[(2-fluorobenzoyl)amino]-4-methylsulfanylbutanoate

methyl 2-[(2-fluorobenzoyl)amino]-4-methylsulfanylbutanoate (PubChem CID 531416) has the molecular formula C13H16FNO3S and a molecular weight of 285.34 g/mol. Its IUPAC name is methyl 2-[(2-fluorobenzoyl)amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl 2-[(2-fluorobenzoyl)amino]-4-methylsulfanylbutanoate
PubChem CID531416
Molecular FormulaC13H16FNO3S
Molecular Weight285.34 g/mol
Exact Mass285.08
IUPAC Namemethyl 2-[(2-fluorobenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)C(CCSC)NC(=O)c1ccccc1F
InChIInChI=1S/C13H16FNO3S/c1-18-13(17)11(7-8-19-2)15-12(16)9-5-3-4-6-10(9)14/h3-6,11H,7-8H2,1-2H3,(H,15,16)
InChIKeyXHZSDFGMDUYCGQ-UHFFFAOYSA-N
XLogP1.85
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-[(2-fluorobenzoyl)amino]-4-methylsulfanylbutanoate 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

Methyl hippurate
CID 14566
Ethyl Hippurate
CID 226558
Glycine, N-(2-fluorobenzoyl)-, methyl ester
CID 531413
l-Alanine, N-(4-fluorobenzoyl)-, methyl ester
CID 531396
Benzoyl-dl-methionine
CID 295480
N-benzoyl-phenylalanine methyl ester
CID 569674
Glycine, N-(4-fluorobenzoyl)-, methyl ester
CID 531397
N-(3-Methylbenzoyl)methionine
CID 3829103
[2-(cyclopropylamino)-2-oxoethyl] (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
CID 9502237
2-(4-tert-Butyl-benzoylamino)-propionic acid methyl ester
CID 2918890
N-Benzoyl-L-cysteine
CID 22970171
2-{[1-(2-Amino-3-mercapto-propionyl)-piperidin-4-yl]-benzoyl-amino}-4-methylsulfanyl-butyric acid methyl ester; hydrochloride
CID 44366894

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-fluorobenzoyl)amino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl 2-[(2-fluorobenzoyl)amino]-4-methylsulfanylbutanoate (CID 531416) is methyl 2-[(2-fluorobenzoyl)amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl 2-[(2-fluorobenzoyl)amino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl 2-[(2-fluorobenzoyl)amino]-4-methylsulfanylbutanoate is COC(=O)C(CCSC)NC(=O)c1ccccc1F.
What is the InChIKey of methyl 2-[(2-fluorobenzoyl)amino]-4-methylsulfanylbutanoate?
The InChIKey is XHZSDFGMDUYCGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3S/c1-18-13(17)11(7-8-19-2)15-12(16)9-5-3-4-6-10(9)14/h3-6,11H,7-8H2,1-2H3,(H,15,16).
What are the key properties of methyl 2-[(2-fluorobenzoyl)amino]-4-methylsulfanylbutanoate?
methyl 2-[(2-fluorobenzoyl)amino]-4-methylsulfanylbutanoate has a molecular weight of 285.34 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-fluorobenzoyl)amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 531416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).