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

• ChemBase ID: 246300
• Molecular Formular: C15H22N2O4
• Molecular Mass: 294.34618
• Monoisotopic Mass: 294.15795719
• SMILES: C12(C(=O)NC(CC(=O)N)C(=O)O)CC3CC(C2)CC(C1)C3
• Canonical SMILES: O=C(C12CC3CC(C2)CC(C1)C3)NC(C(=O)O)CC(=O)N
• InChI: InChI=1S/C15H22N2O4/c16-12(18)4-11(13(19)20)17-14(21)15-5-8-1-9(6-15)3-10(2-8)7-15/h8-11H,1-7H2,(H2,16,18)(H,17,21)(H,19,20)
• InChIKey: YFAFLKSEYHRFEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(adamantan-1-ylformamido)-3-carbamoylpropanoic acid
• IUPAC Traditional name: 2-(adamantan-1-ylformamido)-3-carbamoylpropanoic acid
• Synonyms: 2-[(1-adamantylcarbonyl)amino]-4-amino-4-oxobutanoic acid

Database IDs

• MDL Number: MFCD06660807
• PubChem SID: 164302210
• PubChem CID: 4961925

CALCULATED PROPERTIES

• Acid pKa: 3.934419
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.1782864
• LogD (pH = 7.4): -2.8011026
• Log P: 0.39450276
• Molar Refractivity: 73.5433 cm^3
• Polarizability: 29.193563 Å^3
• Polar Surface Area: 109.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%