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

• ChemBase ID: 242842
• Molecular Formular: C16H25NO3
• Molecular Mass: 279.3746
• Monoisotopic Mass: 279.18344367
• SMILES: C12(C(=O)NC(C(=O)O)C(C)C)CC3CC(C2)CC(C1)C3
• Canonical SMILES: CC(C(C(=O)O)NC(=O)C12CC3CC(C2)CC(C1)C3)C
• InChI: InChI=1S/C16H25NO3/c1-9(2)13(14(18)19)17-15(20)16-6-10-3-11(7-16)5-12(4-10)8-16/h9-13H,3-8H2,1-2H3,(H,17,20)(H,18,19)
• InChIKey: TVUAZYKHHMOUKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02934064
• PubChem SID: 164298752
• PubChem CID: 2999992

CALCULATED PROPERTIES

• Acid pKa: 4.2109537
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4218917
• LogD (pH = 7.4): -0.29559052
• Log P: 2.7307525
• Molar Refractivity: 74.6813 cm^3
• Polarizability: 29.75193 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.209

Product Information

• Purity: 95%