N-Methyl-L-isoleucine
Basic information
- CAS
4125-98-8- Standard SMILES
CC[C@H](C)[C@H](NC)C(=O)O- InChIKey
KSPIYJQBLVDRRI-WDSKDSINSA-N- Molecular formula
- C7H15NO2
- Average molar mass
- 145.2 g/mol
- Monoisotopic mass
- 145.11027872
Overview
N-methyl-L-isoleucine is an N-methyl-L-amino acid that is L-isoleucine in which one of the hydrogens attached to the alpha-nitrogen is substituted by a methyl group. It is a N-methyl-L-alpha-amino acid and a N-methylisoleucine.
Names & identifiers
- Preferred name
- N-Methyl-L-isoleucine
- IUPAC
- (2S,3S)-3-methyl-2-(methylamino)pentanoic acid
- English name
- H-MeIle-OH
- Molecular formula
- C7H15NO2
- Molecular weight
- 145.2
Names & synonyms
N-Methyl-L-isoleucine(2S,3S)-3-methyl-2-(methylamino)pentanoic acidCHEBI:43312(2S,3S)-3-methyl-2-methylaminopentanoic acidRefChem:163723(2S,3S)-3-methyl-2-(methylazaniumyl)pentanoate4125-98-8N-METHYL-ISOLEUCINEMFCD00037755H-N-Me-Ile-OHMeIlemethyl-l-isoleucine
Show more names
N-MethylisoleucineH-MELLE-OHH-MeIle-OHN-Me-L-Ile-OHN-ME-ISOLEUCINEH-N-Me-L-Ile-OHN-Me-L-Ile-OH·HCl
N-Me-Ile-OHN-|A-Methyl-L-isoleucineH-L-MeIle-OH(2S)-3-methyl-2-(methylamino)pentanoic acidN-Me-L-Ile-OH.HClL-Isoleucine, N-methyl-SCHEMBL43381A48AM752D9
Database identifiers
- CAS
4125-98-8- PubChem CID
- 5288628
- ChEBI
CHEBI:43312- UNII
- A48AM752D9
- Nikkaji
- J735.881D
Properties
Computed structural properties
- XLogP
- -1.8
- Topological polar surface area
- 49.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 114
Physicochemical properties
- Boiling point
- 226.1 · 226.1±23.0 °C(Predicted)
- Density
- 0.979 · 0.979±0.06 g/cm3(Predicted)
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- pka
- 2.5 · 2.50±0.24(Predicted)
- Appearance
- White to off-white Solid
- optical activity
- 39.4 ° · 39.4°(C=0.01g/mL, HCL, 20°C, 589nm)
- Symbol(GHS)
- 7 · GHS07,GHS08,GHS09,GHS02
- Signal word
- Warning
- Hazard statements
- 320 · H320-H361-H373-H317-H335-H411-H226
- Precautionary statements
- 501 · P501-P273-P272-P260-P202-P240-P210-P233-P201-P243-P241-P242-P271-P264-P280-P370+P378-P391-P308+P313-P337+P313-P305+P351+P338-P362+P364-P303+P361+P353-P333+P313-P304+P340+P312-P403+P233-P403+P235-P405
- WGK Germany
- 3 · 3
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
- wgk
- 3
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS08,GHS09,GHS02
- Hazard statements
- H320-H361-H373-H317-H335-H411-H226
- Precautionary statements
- P501-P273-P272-P260-P202-P240-P210-P233-P201-P243-P241-P242-P271-P264-P280-P370+P378-P391-P308+P313-P337+P313-P305+P351+P338-P362+P364-P303+P361+P353-P333+P313-P304+P340+P312-P403+P233-P403+P235-P405
Chemistry & industry
Applications
UsesN-Methyl-L-isoleucine can be used as a synthetic intermediate in pharmaceuticals and chemicals.
Upstream & downstream products
Downstream products
Additional notes
DefinitionChEBI: N-methyl-L-isoleucine is an N-methyl-L-amino acid that is L-isoleucine in which one of the hydrogens attached to the alpha-nitrogen is substituted by a methyl group. It is a N-methyl-L-alpha-amino acid and a N-methylisoleucine.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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