4-Methyl-2-({[2-(methylthio)pyridin-3-yl]carbonyl}amino)pentanoic acid
Basic information
- CAS
175201-69-1- Standard SMILES
CSc1ncccc1C(=O)NC(CC(C)C)C(=O)O- InChIKey
QCNUVPGFTRHRMH-UHFFFAOYSA-N- Molecular formula
- C13H18N2O3S
- Average molar mass
- 282.36 g/mol
- Monoisotopic mass
- 282.10381361
Names & identifiers
- Preferred name
- 4-Methyl-2-({[2-(methylthio)pyridin-3-yl]carbonyl}amino)pentanoic acid
- IUPAC
- 4-methyl-2-[(2-methylsulfanylpyridine-3-carbonyl)amino]pentanoic acid
- English name
- N-[2-(Methylthio)nicotinoyl]-L-leucine
- Molecular formula
- C13H18N2O3S
- Molecular weight
- 282.36
Names & synonyms
175201-69-14-Methyl-2-({[2-(methylthio)pyridin-3-yl]carbonyl}amino)pentanoic acid4-methyl-2-[(2-methylsulfanylpyridine-3-carbonyl)amino]pentanoic acid(2-(Methylthio)nicotinoyl)leucine(S)-4-Methyl-2-(2-(methylthio)nicotinamido)pentanoic acidN-[2-(METHYLTHIO)NICOTINOYL]-L-LEUCINEMaybridge1_0045484-methyl-2-[(2-methylthio(3-pyridyl))carbonylamino]pentanoic acidHMS554G16L-Leucine,N-[[2-(methylthio)-3-pyridinyl]carbonyl]-SCHEMBL5717579DTXSID80381001
Show more names
L-Leucine, N-[[2-(methylthio)-3-pyridinyl]carbonyl]-4-Methyl-2-({[2-(methylthio)pyridin-3-yl]carbonyl}amino)pent4-METHYL-2-([[2-(METHYLTHIO)-3-PYRIDYL]CARBONYL]AMINO)PENTANOIC ACID
SBB053593AKOS009157756CCG-251923CS-0336826ST50949674N-[2-(Methylsulfanyl)pyridine-3-carbonyl]leucine
Database identifiers
- CAS
175201-69-1- PubChem CID
- 2778552
- DTXSID
DTXSID80381001
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 105 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 323
Physicochemical properties
- Boiling point
- 506.2 · 506.2±45.0 °C(Predicted)
- Density
- 1.23 · 1.23±0.1 g/cm3(Predicted)
- pka
- 3.31 · 3.31±0.21(Predicted)
- Hazard Codes
- T
- Risk Statements
- 25 · 25
- Safety Statements
- 45 · 45
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- risk_code
- 25
- hazard_code
- T
- safety_code
- 45
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Related reactions
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Compound notes
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