(2S)-2-{3-[5-(benzyloxy)-1H-indol-1-yl]propanamido}-3-methylbutanoic acid

• ChemBase ID: 223794
• Molecular Formular: C23H26N2O4
• Molecular Mass: 394.46354
• Monoisotopic Mass: 394.18925732
• SMILES: n1(c2c(cc1)cc(OCc1ccccc1)cc2)CCC(=O)N[C@H](C(=O)O)C(C)C
• Canonical SMILES: O=C(N[C@H](C(=O)O)C(C)C)CCn1ccc2c1ccc(c2)OCc1ccccc1
• InChI: InChI=1S/C23H26N2O4/c1-16(2)22(23(27)28)24-21(26)11-13-25-12-10-18-14-19(8-9-20(18)25)29-15-17-6-4-3-5-7-17/h3-10,12,14,16,22H,11,13,15H2,1-2H3,(H,24,26)(H,27,28)/t22-/m0/s1
• InChIKey: NGJZBGUHMWJGBJ-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{3-[5-(benzyloxy)-1H-indol-1-yl]propanamido}-3-methylbutanoic acid
• IUPAC Traditional name: (2S)-2-{3-[5-(benzyloxy)indol-1-yl]propanamido}-3-methylbutanoic acid

Database IDs

• PubChem SID: 164279704
• PubChem CID: 49652494

CALCULATED PROPERTIES

• Acid pKa: 4.0519457
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4687788
• LogD (pH = 7.4): 0.799936
• Log P: 3.928458
• Molar Refractivity: 110.194 cm^3
• Polarizability: 44.086994 Å^3
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds