2-(adamantan-1-ylformamido)-3-(1H-indol-3-yl)propanoic acid

• ChemBase ID: 246244
• Molecular Formular: C22H26N2O3
• Molecular Mass: 366.45344
• Monoisotopic Mass: 366.1943427
• SMILES: C12(C(=O)NC(C(=O)O)Cc3c[nH]c4c3cccc4)CC3CC(C2)CC(C1)C3
• Canonical SMILES: OC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C22H26N2O3/c25-20(26)19(8-16-12-23-18-4-2-1-3-17(16)18)24-21(27)22-9-13-5-14(10-22)7-15(6-13)11-22/h1-4,12-15,19,23H,5-11H2,(H,24,27)(H,25,26)
• InChIKey: IIFQMULVPXMHCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(adamantan-1-ylformamido)-3-(1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: 2-(adamantan-1-ylformamido)-3-(1H-indol-3-yl)propanoic acid
• Synonyms: 2-[(Adamantane-1-carbonyl)-amino]-3-(1H-indol-3-yl)-propionic acid

Database IDs

• MDL Number: MFCD00266038
• PubChem SID: 164302154
• PubChem CID: 2829673

CALCULATED PROPERTIES

• Acid pKa: 4.189828
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.2698812
• LogD (pH = 7.4): 0.5578938
• Log P: 3.5983458
• Molar Refractivity: 101.3912 cm^3
• Polarizability: 40.84061 Å^3
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%