3-[(2S)-4-[(tert-butoxy)carbonyl]-2-[(1H-indol-3-yl)methyl]piperazin-1-yl]propanoic acid

• ChemBase ID: 815321
• Molecular Formular: C21H29N3O4
• Molecular Mass: 387.47266
• Monoisotopic Mass: 387.21580642
• SMILES: C(=O)(CCN1[C@H](CN(CC1)C(=O)OC(C)(C)C)Cc1c[nH]c2c1cccc2)O
• Canonical SMILES: OC(=O)CCN1CCN(C[C@@H]1Cc1c[nH]c2c1cccc2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C21H29N3O4/c1-21(2,3)28-20(27)24-11-10-23(9-8-19(25)26)16(14-24)12-15-13-22-18-7-5-4-6-17(15)18/h4-7,13,16,22H,8-12,14H2,1-3H3,(H,25,26)/t16-/m0/s1
• InChIKey: RJKVAASIGZSGEO-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2S)-4-[(tert-butoxy)carbonyl]-2-[(1H-indol-3-yl)methyl]piperazin-1-yl]propanoic acid
• IUPAC Traditional name: 3-[(2S)-4-(tert-butoxycarbonyl)-2-(1H-indol-3-ylmethyl)piperazin-1-yl]propanoic acid
• Synonyms: (S)-3-(2-((1H-indol-3-yl)methyl)-4-(tert-butoxycarbonyl)piperazin-1-yl)propanoic acid

Database IDs

• CAS Number: 1060814-27-8

CALCULATED PROPERTIES

• Acid pKa: 3.4312754
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.12222593
• LogD (pH = 7.4): 0.015642004
• Log P: 0.12075053
• Molar Refractivity: 106.6469 cm^3
• Polarizability: 42.67566 Å^3
• Polar Surface Area: 85.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%