2-[2-(adamantan-1-yl)acetamido]acetic acid

• ChemBase ID: 233244
• Molecular Formular: C14H21NO3
• Molecular Mass: 251.32144
• Monoisotopic Mass: 251.15214354
• SMILES: C12(CC(=O)NCC(=O)O)CC3CC(C1)CC(C2)C3
• Canonical SMILES: O=C(CC12CC3CC(C2)CC(C1)C3)NCC(=O)O
• InChI: InChI=1S/C14H21NO3/c16-12(15-8-13(17)18)7-14-4-9-1-10(5-14)3-11(2-9)6-14/h9-11H,1-8H2,(H,15,16)(H,17,18)
• InChIKey: YGGZZKSHIOWKII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(adamantan-1-yl)acetamido]acetic acid
• IUPAC Traditional name: [2-(adamantan-1-yl)acetamido]acetic acid
• Synonyms: [(1-adamantylacetyl)amino]acetic acid

Database IDs

• MDL Number: MFCD04213423
• PubChem SID: 164289154
• PubChem CID: 975120

CALCULATED PROPERTIES

• Acid pKa: 4.1636186
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.14608419
• LogD (pH = 7.4): -1.8507744
• Log P: 1.2071273
• Molar Refractivity: 65.741 cm^3
• Polarizability: 26.083776 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 167°C
• Hydrophobicity(logP): 2.371

Product Information

• Purity: 95%