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

• ChemBase ID: 815244
• Molecular Formular: C20H27N3O4
• Molecular Mass: 373.44608
• Monoisotopic Mass: 373.20015636
• SMILES: C(C(=O)O)N1C[C@@H](N(CC1)C(=O)OC(C)(C)C)Cc1c[nH]c2c1cccc2
• Canonical SMILES: OC(=O)CN1CCN([C@H](C1)Cc1c[nH]c2c1cccc2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C20H27N3O4/c1-20(2,3)27-19(26)23-9-8-22(13-18(24)25)12-15(23)10-14-11-21-17-7-5-4-6-16(14)17/h4-7,11,15,21H,8-10,12-13H2,1-3H3,(H,24,25)/t15-/m0/s1
• InChIKey: YWBRNIJFKNLARH-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1060813-83-3

CALCULATED PROPERTIES

• Acid pKa: 1.326101
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.12464327
• LogD (pH = 7.4): -0.20538136
• Log P: -0.12389173
• Molar Refractivity: 101.9475 cm^3
• Polarizability: 40.834927 Å^3
• Polar Surface Area: 85.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%