(2S)-2-{3-[6-(benzyloxy)-1H-indol-1-yl]propanamido}propanoic acid

• ChemBase ID: 223664
• Molecular Formular: C21H22N2O4
• Molecular Mass: 366.41038
• Monoisotopic Mass: 366.15795719
• SMILES: n1(c2c(cc1)ccc(c2)OCc1ccccc1)CCC(=O)N[C@H](C(=O)O)C
• Canonical SMILES: O=C(N[C@H](C(=O)O)C)CCn1ccc2c1cc(OCc1ccccc1)cc2
• InChI: InChI=1S/C21H22N2O4/c1-15(21(25)26)22-20(24)10-12-23-11-9-17-7-8-18(13-19(17)23)27-14-16-5-3-2-4-6-16/h2-9,11,13,15H,10,12,14H2,1H3,(H,22,24)(H,25,26)/t15-/m0/s1
• InChIKey: YZGMVTQMTSZFAZ-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{3-[6-(benzyloxy)-1H-indol-1-yl]propanamido}propanoic acid
• IUPAC Traditional name: (2S)-2-{3-[6-(benzyloxy)indol-1-yl]propanamido}propanoic acid

Database IDs

• PubChem SID: 164279574
• PubChem CID: 49652399

CALCULATED PROPERTIES

• Acid pKa: 3.8950846
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4305289
• LogD (pH = 7.4): -0.17516103
• Log P: 3.0409627
• Molar Refractivity: 101.1984 cm^3
• Polarizability: 40.401196 Å^3
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds