2-[(3S)-2-[(tert-butoxy)carbonyl]-1,2,3,4-tetrahydroisoquinolin-3-yl]acetic acid

• ChemBase ID: 39325
• Molecular Formular: C16H21NO4
• Molecular Mass: 291.34224
• Monoisotopic Mass: 291.14705816
• SMILES: c1ccc2c(c1)C[C@H](N(C2)C(=O)OC(C)(C)C)CC(=O)O
• Canonical SMILES: OC(=O)C[C@@H]1Cc2ccccc2CN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H21NO4/c1-16(2,3)21-15(20)17-10-12-7-5-4-6-11(12)8-13(17)9-14(18)19/h4-7,13H,8-10H2,1-3H3,(H,18,19)/t13-/m0/s1
• InChIKey: ZQBQAMXKTHNSQM-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3S)-2-[(tert-butoxy)carbonyl]-1,2,3,4-tetrahydroisoquinolin-3-yl]acetic acid
• IUPAC Traditional name: [(3S)-2-(tert-butoxycarbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid
• Synonyms: Boc-(S)-1,2,3,4-tetrahydro-isoquinoline-3-acetic acid

Database IDs

• CAS Number: 270062-98-1
• MDL Number: MFCD01861031
• PubChem SID: 161002632
• PubChem CID: 2761615

CALCULATED PROPERTIES

• Acid pKa: 4.4618554
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5546335
• LogD (pH = 7.4): -0.21012686
• Log P: 2.6294394
• Molar Refractivity: 78.0649 cm^3
• Polarizability: 30.444273 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false