(2S)-2-[(2S)-2-amino-4-(methylsulfanyl)butanamido]-4-methylpentanoic acid

• ChemBase ID: 133840
• Molecular Formular: C11H22N2O3S
• Molecular Mass: 262.36898
• Monoisotopic Mass: 262.13511357
• SMILES: CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CCSC)N
• Canonical SMILES: CSCC[C@@H](C(=O)N[C@H](C(=O)O)CC(C)C)N
• InChI: InChI=1S/C11H22N2O3S/c1-7(2)6-9(11(15)16)13-10(14)8(12)4-5-17-3/h7-9H,4-6,12H2,1-3H3,(H,13,14)(H,15,16)/t8-,9-/m0/s1
• InChIKey: PBOUVYGPDSARIS-IUCAKERBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2S)-2-amino-4-(methylsulfanyl)butanamido]-4-methylpentanoic acid
• IUPAC Traditional name: (2S)-2-[(2S)-2-amino-4-(methylsulfanyl)butanamido]-4-methylpentanoic acid
• Synonyms: Met-Leu

Database IDs

• CAS Number: 14486-16-9
• MDL Number: MFCD00038298
• PubChem SID: 24897344; 162228117
• PubChem CID: 444206

CALCULATED PROPERTIES

• Acid pKa: 3.9766798
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.4805241
• LogD (pH = 7.4): -1.507253
• Log P: -1.4743662
• Molar Refractivity: 68.557 cm^3
• Polarizability: 27.330433 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C

DETAILS

Sigma Aldrich - M9630

Biochem/physiol Actions
Met-Leu is a dipeptide.
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. M9630.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.