2-[(3S)-2-[(9H-fluoren-9-ylmethoxy)carbonyl]-1,2,3,4-tetrahydroisoquinolin-3-yl]acetic acid

• ChemBase ID: 39422
• Molecular Formular: C26H23NO4
• Molecular Mass: 413.46512
• Monoisotopic Mass: 413.16270822
• SMILES: c1ccc2c(c1)C[C@H](N(C2)C(=O)OCC1c2c(c3c1cccc3)cccc2)CC(=O)O
• Canonical SMILES: OC(=O)C[C@@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C26H23NO4/c28-25(29)14-19-13-17-7-1-2-8-18(17)15-27(19)26(30)31-16-24-22-11-5-3-9-20(22)21-10-4-6-12-23(21)24/h1-12,19,24H,13-16H2,(H,28,29)/t19-/m0/s1
• InChIKey: ZYNHEOMLCMDTDW-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3S)-2-[(9H-fluoren-9-ylmethoxy)carbonyl]-1,2,3,4-tetrahydroisoquinolin-3-yl]acetic acid
• IUPAC Traditional name: [(3S)-2-[(9H-fluoren-9-ylmethoxy)carbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid
• Synonyms: Fmoc-(S)-1,2,3,4-tetrahydro-isoquinoline-3-acetic acid

Database IDs

• MDL Number: MFCD01861032
• PubChem SID: 161002729
• PubChem CID: 2761616

CALCULATED PROPERTIES

• Acid pKa: 4.2704325
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5091016
• LogD (pH = 7.4): 1.7770494
• Log P: 4.76137
• Molar Refractivity: 117.2717 cm^3
• Polarizability: 46.54999 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false