(3S)-2-[(9H-fluoren-9-ylmethoxy)carbonyl]-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

• ChemBase ID: 39091
• Molecular Formular: C25H21NO5
• Molecular Mass: 415.43794
• Monoisotopic Mass: 415.14197278
• SMILES: c1c(cc2c(c1)C[C@H](N(C2)C(=O)OCC1c2c(c3c1cccc3)cccc2)C(=O)O)O
• Canonical SMILES: Oc1ccc2c(c1)CN([C@@H](C2)C(=O)O)C(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C25H21NO5/c27-17-10-9-15-12-23(24(28)29)26(13-16(15)11-17)25(30)31-14-22-20-7-3-1-5-18(20)19-6-2-4-8-21(19)22/h1-11,22-23,27H,12-14H2,(H,28,29)/t23-/m0/s1
• InChIKey: ZBLZSUJEVZOPJV-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-2-[(9H-fluoren-9-ylmethoxy)carbonyl]-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
• IUPAC Traditional name: (3S)-2-[(9H-fluoren-9-ylmethoxy)carbonyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• Synonyms: Fmoc-hydroxy-Tic-OH

Database IDs

• MDL Number: MFCD00792388
• PubChem SID: 161002398
• PubChem CID: 1512557

CALCULATED PROPERTIES

• Acid pKa: 3.5890794
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4670348
• LogD (pH = 7.4): 1.0216935
• Log P: 4.3729815
• Molar Refractivity: 114.6283 cm^3
• Polarizability: 45.29992 Å^3
• Polar Surface Area: 87.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false