2-[(3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)amino]-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 10824
• Molecular Formular: C16H22N2O2S
• Molecular Mass: 306.42308
• Monoisotopic Mass: 306.14019895
• SMILES: c1cccc2c1C(=NC(C2)(C)C)NC(CCSC)C(=O)O
• Canonical SMILES: CSCCC(C(=O)O)NC1=NC(C)(C)Cc2c1cccc2
• InChI: InChI=1S/C16H22N2O2S/c1-16(2)10-11-6-4-5-7-12(11)14(18-16)17-13(15(19)20)8-9-21-3/h4-7,13H,8-10H2,1-3H3,(H,17,18)(H,19,20)
• InChIKey: ZMGKDFXVKGOIRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)amino]-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: 2-[(3,3-dimethyl-4H-isoquinolin-1-yl)amino]-4-(methylsulfanyl)butanoic acid
• Synonyms: 2-(3,3-Dimethyl-3,4-dihydro-isoquinolin-1-yl amino)-4-methylsulfanylbutyric acid

Database IDs

• CAS Number: 187884-93-1
• MDL Number: MFCD00608485
• PubChem SID: 160974131
• PubChem CID: 2861345

CALCULATED PROPERTIES

• Acid pKa: 3.0403583
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.184651
• LogD (pH = 7.4): 1.1609925
• Log P: 1.1847986
• Molar Refractivity: 87.0207 cm^3
• Polarizability: 33.357376 Å^3
• Polar Surface Area: 61.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Rare Derivatives of Natural Compounds