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

• ChemBase ID: 802629
• Molecular Formular: C20H25N3O5
• Molecular Mass: 387.4296
• Monoisotopic Mass: 387.17942092
• SMILES: [C@H]1(C(=O)N(CCN1C(=O)OC(C)(C)C)CC(=O)O)Cc1c[nH]c2c1cccc2
• Canonical SMILES: OC(=O)CN1CCN([C@@H](C1=O)Cc1c[nH]c2c1cccc2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C20H25N3O5/c1-20(2,3)28-19(27)23-9-8-22(12-17(24)25)18(26)16(23)10-13-11-21-15-7-5-4-6-14(13)15/h4-7,11,16,21H,8-10,12H2,1-3H3,(H,24,25)/t16-/m1/s1
• InChIKey: QGMWHTLAQVQCKL-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3R)-4-[(tert-butoxy)carbonyl]-3-[(1H-indol-3-yl)methyl]-2-oxopiperazin-1-yl]acetic acid
• IUPAC Traditional name: [(3R)-4-(tert-butoxycarbonyl)-3-(1H-indol-3-ylmethyl)-2-oxopiperazin-1-yl]acetic acid
• Synonyms: (R)-4-CARBOXYMETHYL-2-(1H-INDOL-3-YLMETHYL)-3-OXO-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

CALCULATED PROPERTIES

• Acid pKa: 3.5865273
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.06933329
• LogD (pH = 7.4): -1.5086752
• Log P: 1.8390183
• Molar Refractivity: 101.7037 cm^3
• Polarizability: 40.540184 Å^3
• Polar Surface Area: 102.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%