(2S)-2-amino-N-[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]-N-methyl-4-(methylsulfanyl)butanamide

• ChemBase ID: 184234
• Molecular Formular: C16H24N2O3S
• Molecular Mass: 324.43836
• Monoisotopic Mass: 324.15076364
• SMILES: C(=O)(N(C(Cc1cc2c(OCO2)cc1)C)C)[C@@H](N)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)N(C(Cc1ccc2c(c1)OCO2)C)C)N
• InChI: InChI=1S/C16H24N2O3S/c1-11(18(2)16(19)13(17)6-7-22-3)8-12-4-5-14-15(9-12)21-10-20-14/h4-5,9,11,13H,6-8,10,17H2,1-3H3/t11?,13-/m0/s1
• InChIKey: UZXAEJBJYBGKGR-YUZLPWPTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-N-[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]-N-methyl-4-(methylsulfanyl)butanamide
• IUPAC Traditional name: (2S)-2-amino-N-[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]-N-methyl-4-(methylsulfanyl)butanamide

Database IDs

• PubChem SID: 164240144
• PubChem CID: 42648531

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.89980936
• LogD (pH = 7.4): 0.72099715
• Log P: 1.7660694
• Molar Refractivity: 88.7549 cm^3
• Polarizability: 35.16209 Å^3
• Polar Surface Area: 64.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Derivatives & analogs of Natural Compounds