(2S)-3-{1-[(tert-butoxy)carbonyl]-1H-indol-3-yl}-2-{[(tert-butoxy)carbonyl]amino}propanoic acid

• ChemBase ID: 294638
• Molecular Formular: C21H28N2O6
• Molecular Mass: 404.45682
• Monoisotopic Mass: 404.19473663
• SMILES: O=C(O)[C@@H](NC(=O)OC(C)(C)C)Cc1cn(C(=O)OC(C)(C)C)c2c1cccc2
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)O)Cc1cn(c2c1cccc2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C21H28N2O6/c1-20(2,3)28-18(26)22-15(17(24)25)11-13-12-23(19(27)29-21(4,5)6)16-10-8-7-9-14(13)16/h7-10,12,15H,11H2,1-6H3,(H,22,26)(H,24,25)/t15-/m0/s1
• InChIKey: FATGZMFSCKUQGO-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-{1-[(tert-butoxy)carbonyl]-1H-indol-3-yl}-2-{[(tert-butoxy)carbonyl]amino}propanoic acid
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]-3-[1-(tert-butoxycarbonyl)indol-3-yl]propanoic acid
• Synonyms: (S)-3-(1-(tert-Butoxycarbonyl)-1H-indol-3-yl)-2-((tert-butoxycarbonyl)amino)propanoic acid

Database IDs

• CAS Number: 144599-95-1
• PubChem SID: 180680169
• PubChem CID: 7020330

CALCULATED PROPERTIES

• Acid pKa: 3.5786486
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7455858
• LogD (pH = 7.4): 0.31116253
• Log P: 3.6615343
• Molar Refractivity: 105.7753 cm^3
• Polarizability: 42.647366 Å^3
• Polar Surface Area: 106.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%