(2S)-2-amino-4-(methylsulfanyl)-N-(pyridin-2-yl)butanamide dihydrochloride

• ChemBase ID: 244837
• Molecular Formular: C10H17Cl2N3OS
• Molecular Mass: 298.23248
• Monoisotopic Mass: 297.04693854
• SMILES: C(=O)(Nc1ncccc1)[C@@H](N)CCSC.Cl.Cl
• Canonical SMILES: CSCC[C@@H](C(=O)Nc1ccccn1)N.Cl.Cl
• InChI: InChI=1S/C10H15N3OS.2ClH/c1-15-7-5-8(11)10(14)13-9-4-2-3-6-12-9;;/h2-4,6,8H,5,7,11H2,1H3,(H,12,13,14);2*1H/t8-;;/m0../s1
• InChIKey: YNRWMXLXFWNUAT-JZGIKJSDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-4-(methylsulfanyl)-N-(pyridin-2-yl)butanamide dihydrochloride
• IUPAC Traditional name: (2S)-2-amino-4-(methylsulfanyl)-N-(pyridin-2-yl)butanamide dihydrochloride
• Synonyms: (2S)-2-amino-4-(methylsulfanyl)-N-(pyridin-2-yl)butanamide dihydrochloride

Database IDs

• MDL Number: MFCD22741260
• PubChem SID: 164300747
• PubChem CID: 71757597

CALCULATED PROPERTIES

• Acid pKa: 11.785362
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.6873726
• LogD (pH = 7.4): -0.023692504
• Log P: 0.8838041
• Molar Refractivity: 64.0199 cm^3
• Polarizability: 24.423481 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.038

Product Information

• Purity: 95%