(2S)-2-amino-4-methylpentane-1-thiol

• ChemBase ID: 133636
• Molecular Formular: C6H15NS
• Molecular Mass: 133.255
• Monoisotopic Mass: 133.09252049
• SMILES: CC(C)C[C@@H](CS)N
• Canonical SMILES: SC[C@H](CC(C)C)N
• InChI: InChI=1S/C6H15NS/c1-5(2)3-6(7)4-8/h5-6,8H,3-4,7H2,1-2H3/t6-/m0/s1
• InChIKey: GXEDNWSUKCJLLB-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-4-methylpentane-1-thiol
• IUPAC Traditional name: (2S)-2-amino-4-methylpentane-1-thiol
• Synonyms: Dithiobis(2-amino-4-methylpentane); L-Leucinethiol, oxidized dihydrochloride

Database IDs

• CAS Number: 88264-65-7
• MDL Number: MFCD00133441
• PubChem SID: 162227913; 24278518
• PubChem CID: 139311

CALCULATED PROPERTIES

• Acid pKa: 9.518254
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -1.5382096
• LogD (pH = 7.4): -0.6061278
• Log P: 1.2708235
• Molar Refractivity: 40.4861 cm^3
• Polarizability: 16.381117 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

DETAILS

Sigma Aldrich - L8397

Application
Upon reduction in vivo to L-leucinethiol, compound is a potent inhibitor of leucine aminopeptidase.1