(2S)-4-(methylsulfanyl)-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-ylformamido]butanoic acid hydrochloride

• ChemBase ID: 212228
• Molecular Formular: C15H21ClN2O3S
• Molecular Mass: 344.85684
• Monoisotopic Mass: 344.09614122
• SMILES: C(=O)(N[C@H](C(=O)O)CCSC)[C@H]1NCc2c(C1)cccc2.Cl
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)[C@H]1NCc2c(C1)cccc2.Cl
• InChI: InChI=1S/C15H20N2O3S.ClH/c1-21-7-6-12(15(19)20)17-14(18)13-8-10-4-2-3-5-11(10)9-16-13;/h2-5,12-13,16H,6-9H2,1H3,(H,17,18)(H,19,20);1H/t12-,13-;/m0./s1
• InChIKey: QWZLBFOECODPDH-QNTKWALQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-(methylsulfanyl)-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-ylformamido]butanoic acid hydrochloride
• IUPAC Traditional name: (2S)-4-(methylsulfanyl)-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-ylformamido]butanoic acid hydrochloride

Database IDs

• PubChem SID: 164268138
• PubChem CID: 44663775

CALCULATED PROPERTIES

• Acid pKa: 3.6708474
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.0941011
• LogD (pH = 7.4): -1.201218
• Log P: -1.0940928
• Molar Refractivity: 82.8316 cm^3
• Polarizability: 32.487053 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds