2-(adamantan-1-ylformamido)-3-methylpentanoic acid

• ChemBase ID: 246285
• Molecular Formular: C17H27NO3
• Molecular Mass: 293.40118
• Monoisotopic Mass: 293.19909373
• SMILES: C12(C(=O)NC(C(=O)O)C(CC)C)CC3CC(C2)CC(C1)C3
• Canonical SMILES: CCC(C(C(=O)O)NC(=O)C12CC3CC(C2)CC(C1)C3)C
• InChI: InChI=1S/C17H27NO3/c1-3-10(2)14(15(19)20)18-16(21)17-7-11-4-12(8-17)6-13(5-11)9-17/h10-14H,3-9H2,1-2H3,(H,18,21)(H,19,20)
• InChIKey: BXICSCMKJQFXMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(adamantan-1-ylformamido)-3-methylpentanoic acid
• IUPAC Traditional name: 2-(adamantan-1-ylformamido)-3-methylpentanoic acid
• Synonyms: 2-[(1-adamantylcarbonyl)amino]-3-methylpentanoic acid

Database IDs

• MDL Number: MFCD03104600
• PubChem SID: 164302195
• PubChem CID: 4961923

CALCULATED PROPERTIES

• Acid pKa: 4.2535295
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9066689
• LogD (pH = 7.4): 0.17864323
• Log P: 3.175321
• Molar Refractivity: 79.2823 cm^3
• Polarizability: 31.587954 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%