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

• ChemBase ID: 809268
• Molecular Formular: C15H18N2O4
• Molecular Mass: 290.31442
• Monoisotopic Mass: 290.12665707
• SMILES: [C@H](C(=O)O)(c1c[nH]c2c1cccc2)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](c1c[nH]c2c1cccc2)C(=O)O
• InChI: InChI=1S/C15H18N2O4/c1-15(2,3)21-14(20)17-12(13(18)19)10-8-16-11-7-5-4-6-9(10)11/h4-8,12,16H,1-3H3,(H,17,20)(H,18,19)/t12-/m1/s1
• InChIKey: SORQKPVCWGOPQX-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(tert-butoxy)carbonyl]amino}-2-(1H-indol-3-yl)acetic acid
• IUPAC Traditional name: (R)-[(tert-butoxycarbonyl)amino](1H-indol-3-yl)acetic acid
• Synonyms: (R)-TERT-BUTOXYCARBONYLAMINO-(1H-INDOL-3-YL)-ACETIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.9916003
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.8622654
• LogD (pH = 7.4): -0.78405493
• Log P: 2.3798132
• Molar Refractivity: 76.3208 cm^3
• Polarizability: 30.831741 Å^3
• Polar Surface Area: 91.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%