2-(adamantan-1-ylformamido)butanoic acid

• ChemBase ID: 246289
• Molecular Formular: C15H23NO3
• Molecular Mass: 265.34802
• Monoisotopic Mass: 265.1677936
• SMILES: C12(C(=O)NC(C(=O)O)CC)CC3CC(C2)CC(C1)C3
• Canonical SMILES: CCC(C(=O)O)NC(=O)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C15H23NO3/c1-2-12(13(17)18)16-14(19)15-6-9-3-10(7-15)5-11(4-9)8-15/h9-12H,2-8H2,1H3,(H,16,19)(H,17,18)
• InChIKey: AZJDFLHTYFTMQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06660806
• PubChem SID: 164302199
• PubChem CID: 4961924

CALCULATED PROPERTIES

• Acid pKa: 4.1671486
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0156541
• LogD (pH = 7.4): -0.6899592
• Log P: 2.3657796
• Molar Refractivity: 70.2097 cm^3
• Polarizability: 27.917133 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%