methyl 2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-4-fluorobenzoate

C13H17FN2O3S — CID 104907468

IUPACmethyl 2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)cc1NC(=O)[C@H](N)CCSC
InChIInChI=1S/C13H17FN2O3S/c1-19-13(18)9-4-3-8(14)7-11(9)16-12(17)10(15)5-6-20-2/h3-4,7,10H,5-6,15H2,1-2H3,(H,16,17)/t10-/m1/s1
InChIKeyYIGVONLZVYOFBY-SNVBAGLBSA-N
MW300.36 g/mol
LogP1.63
Rot. Bonds6

About methyl 2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-4-fluorobenzoate

methyl 2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-4-fluorobenzoate (PubChem CID 104907468) has the molecular formula C13H17FN2O3S and a molecular weight of 300.36 g/mol. Its IUPAC name is methyl 2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-4-fluorobenzoate
PubChem CID104907468
Molecular FormulaC13H17FN2O3S
Molecular Weight300.36 g/mol
Exact Mass300.09
IUPAC Namemethyl 2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)cc1NC(=O)[C@H](N)CCSC
InChIInChI=1S/C13H17FN2O3S/c1-19-13(18)9-4-3-8(14)7-11(9)16-12(17)10(15)5-6-20-2/h3-4,7,10H,5-6,15H2,1-2H3,(H,16,17)/t10-/m1/s1
InChIKeyYIGVONLZVYOFBY-SNVBAGLBSA-N
XLogP1.63
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-4-fluorobenzoate 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-(5-fluoro-2-methylphenyl)-4-methylsulfanylbutanamide
CID 61149301
methyl 2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]benzoate
CID 104907008
2-amino-N-(5-fluoro-2-methylphenyl)-4-methylsulfanylbutanamide
CID 76892783
(2S)-2-amino-N-(4-fluoro-2-methoxyphenyl)-4-methylsulfanylbutanamide
CID 54967553
(2R)-2-amino-N-(2-cyano-4-fluorophenyl)-4-methylsulfanylbutanamide
CID 104908920
2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methoxybenzoic acid
CID 104908879
(2S)-2-amino-N-(2-fluoro-4,5-dimethoxyphenyl)-4-methylsulfanylbutanamide
CID 119320409
methyl 3-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-4-chlorobenzoate
CID 104907294
(2S)-2-amino-N-(2-fluoro-4-methylphenyl)-4-methylsulfanylbutanamide
CID 61148606
dimethyl 5-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]benzene-1,3-dicarboxylate;hydrochloride
CID 119263120
methyl 2-[(5-amino-4-methylpentanoyl)amino]-4-fluorobenzoate
CID 82012104
2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-6-fluorobenzoic acid
CID 104907999

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-4-fluorobenzoate?
The IUPAC name of methyl 2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-4-fluorobenzoate (CID 104907468) is methyl 2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-4-fluorobenzoate.
What is the SMILES notation for methyl 2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-4-fluorobenzoate?
The canonical SMILES for methyl 2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-4-fluorobenzoate is COC(=O)c1ccc(F)cc1NC(=O)[C@H](N)CCSC.
What is the InChIKey of methyl 2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-4-fluorobenzoate?
The InChIKey is YIGVONLZVYOFBY-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H17FN2O3S/c1-19-13(18)9-4-3-8(14)7-11(9)16-12(17)10(15)5-6-20-2/h3-4,7,10H,5-6,15H2,1-2H3,(H,16,17)/t10-/m1/s1.
What are the key properties of methyl 2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-4-fluorobenzoate?
methyl 2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-4-fluorobenzoate has a molecular weight of 300.36 g/mol, XLogP of 1.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-4-fluorobenzoate is sourced from PubChem (CID 104907468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).