(3S)-2-[(9H-fluoren-9-ylmethoxy)carbonyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid

• ChemBase ID: 39254
• Molecular Formular: C27H22N2O4
• Molecular Mass: 438.47458
• Monoisotopic Mass: 438.15795719
• SMILES: c1ccc2c(c1)c1c([nH]2)CN([C@@H](C1)C(=O)O)C(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: OC(=O)[C@@H]1Cc2c(CN1C(=O)OCC1c3ccccc3c3c1cccc3)[nH]c1c2cccc1
• InChI: InChI=1S/C27H22N2O4/c30-26(31)25-13-21-20-11-5-6-12-23(20)28-24(21)14-29(25)27(32)33-15-22-18-9-3-1-7-16(18)17-8-2-4-10-19(17)22/h1-12,22,25,28H,13-15H2,(H,30,31)/t25-/m0/s1
• InChIKey: IHHULIKSMJSELI-VWLOTQADSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-2-[(9H-fluoren-9-ylmethoxy)carbonyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid
• IUPAC Traditional name: (3S)-2-[(9H-fluoren-9-ylmethoxy)carbonyl]-1H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid
• Synonyms: Fmoc-L-Tpi-OH; (S)-1,2,3,4-Tetrahydronorharman-3-carboxylic acid, N2-FMOC protected; Fmoc-L-1,2,3,4-tetrahydro-norharman-3-carboxylic acid; (S)-2-Fmoc-1,2,3,4-tetrahydronorharmane-3-carboxylic acid; FMOC-L-1,2,3,4-四氢-Β-咔啉-3-羧酸

Database IDs

• CAS Number: 204322-23-6
• MDL Number: MFCD00673786
• PubChem SID: 24845575; 161002561
• PubChem CID: 7009907

CALCULATED PROPERTIES

• Acid pKa: 3.8616207
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0526025
• LogD (pH = 7.4): 1.4623135
• Log P: 4.69531
• Molar Refractivity: 123.6114 cm^3
• Polarizability: 49.92656 Å^3
• Polar Surface Area: 82.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Optical Rotation: [α]20/D +56±2°, c = 1% in DMF

Safety Information

• Storage Warning: IRRITANT; Irritant
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0%
• Empirical Formula (Hill Notation): C27H22N2O4