2-{[(adamantan-1-yl)carbamoyl]amino}acetic acid

• ChemBase ID: 113115
• Molecular Formular: C13H20N2O3
• Molecular Mass: 252.3095
• Monoisotopic Mass: 252.14739251
• SMILES: C12(NC(=O)NCC(=O)O)CC3CC(C2)CC(C1)C3
• Canonical SMILES: O=C(NC12CC3CC(C2)CC(C1)C3)NCC(=O)O
• InChI: InChI=1S/C13H20N2O3/c16-11(17)7-14-12(18)15-13-4-8-1-9(5-13)3-10(2-8)6-13/h8-10H,1-7H2,(H,16,17)(H2,14,15,18)
• InChIKey: BCQDSYAFMNYXTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(adamantan-1-yl)carbamoyl]amino}acetic acid
• IUPAC Traditional name: {[(adamantan-1-yl)carbamoyl]amino}acetic acid
• Synonyms: N-[(1-Adamantylamino)carbonyl]glycine

Database IDs

• PubChem SID: 162106858
• PubChem CID: 761524

CALCULATED PROPERTIES

• Acid pKa: 4.1069474
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.75420886
• LogD (pH = 7.4): -2.4416528
• Log P: 0.65290797
• Molar Refractivity: 64.6374 cm^3
• Polarizability: 25.40852 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.336

Product Information

• Purity: 95+%