2-aminododecanedioic acid

• ChemBase ID: 181465
• Molecular Formular: C12H23NO4
• Molecular Mass: 245.31532
• Monoisotopic Mass: 245.16270822
• SMILES: C(=O)(C(N)CCCCCCCCCC(=O)O)O
• Canonical SMILES: OC(=O)CCCCCCCCCC(C(=O)O)N
• InChI: InChI=1S/C12H23NO4/c13-10(12(16)17)8-6-4-2-1-3-5-7-9-11(14)15/h10H,1-9,13H2,(H,14,15)(H,16,17)
• InChIKey: QKSAWGVCRKODEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-aminododecanedioic acid
• IUPAC Traditional name: 2-aminododecanedioic acid

Database IDs

• PubChem SID: 164237375
• PubChem CID: 2832741

CALCULATED PROPERTIES

• Acid pKa: 2.6800022
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.73547983
• LogD (pH = 7.4): -2.4972677
• Log P: -0.14195955
• Molar Refractivity: 63.4947 cm^3
• Polarizability: 25.425798 Å^3
• Polar Surface Area: 100.62 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds