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

• ChemBase ID: 810139
• Molecular Formular: C17H22N2O4
• Molecular Mass: 318.36758
• Monoisotopic Mass: 318.15795719
• SMILES: C(=O)([C@@H](Cc1c[nH]c2c1cccc2)CNC(=O)OC(C)(C)C)O
• Canonical SMILES: O=C(OC(C)(C)C)NC[C@@H](C(=O)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C17H22N2O4/c1-17(2,3)23-16(22)19-10-12(15(20)21)8-11-9-18-14-7-5-4-6-13(11)14/h4-7,9,12,18H,8,10H2,1-3H3,(H,19,22)(H,20,21)/t12-/m0/s1
• InChIKey: MEBGSWOKWJLJKT-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-{[(tert-butoxy)carbonyl]amino}-2-[(1H-indol-3-yl)methyl]propanoic acid
• IUPAC Traditional name: (2S)-3-[(tert-butoxycarbonyl)amino]-2-(1H-indol-3-ylmethyl)propanoic acid
• Synonyms: (S)-2-(TERT-BUTOXYCARBONYLAMINO-METHYL)-3-(1H-INDOL-3-YL)-PROPIONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 4.5825777
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.8358096
• LogD (pH = 7.4): 0.06070151
• Log P: 2.8017554
• Molar Refractivity: 85.9328 cm^3
• Polarizability: 34.512768 Å^3
• Polar Surface Area: 91.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%