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

• ChemBase ID: 39230
• Molecular Formular: C17H20N2O4
• Molecular Mass: 316.3517
• Monoisotopic Mass: 316.14230713
• SMILES: c1ccc2c(c1)c1c([nH]2)CN([C@@H](C1)C(=O)O)C(=O)OC(C)(C)C
• Canonical SMILES: OC(=O)[C@@H]1Cc2c(CN1C(=O)OC(C)(C)C)[nH]c1c2cccc1
• InChI: InChI=1S/C17H20N2O4/c1-17(2,3)23-16(22)19-9-13-11(8-14(19)15(20)21)10-6-4-5-7-12(10)18-13/h4-7,14,18H,8-9H2,1-3H3,(H,20,21)/t14-/m0/s1
• InChIKey: FHEPEWKHTOVVAT-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-2-[(tert-butoxy)carbonyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid
• IUPAC Traditional name: (3S)-2-(tert-butoxycarbonyl)-1H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid
• Synonyms: Boc-L-1,2,3,4-tetrahydro-norharman-3-carboxylic acid; Boc-L-Tpi-OH; (S)-1,2,3,4-Tetrahydronorharman-3-carboxylic acid, N2-BOC protected

Database IDs

• CAS Number: 66863-43-2
• MDL Number: MFCD00800580
• PubChem SID: 161002537
• PubChem CID: 1268155

CALCULATED PROPERTIES

• Acid pKa: 4.039142
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0914389
• LogD (pH = 7.4): -0.5728113
• Log P: 2.5633788
• Molar Refractivity: 84.4046 cm^3
• Polarizability: 33.784344 Å^3
• Polar Surface Area: 82.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false