2-{8-[(carboxymethyl)carbamoyl]octanamido}acetic acid

• ChemBase ID: 180865
• Molecular Formular: C13H22N2O6
• Molecular Mass: 302.32358
• Monoisotopic Mass: 302.14778643
• SMILES: C(=O)(NCC(=O)O)CCCCCCCC(=O)NCC(=O)O
• Canonical SMILES: O=C(NCC(=O)O)CCCCCCCC(=O)NCC(=O)O
• InChI: InChI=1S/C13H22N2O6/c16-10(14-8-12(18)19)6-4-2-1-3-5-7-11(17)15-9-13(20)21/h1-9H2,(H,14,16)(H,15,17)(H,18,19)(H,20,21)
• InChIKey: BTNOMERAILJNMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{8-[(carboxymethyl)carbamoyl]octanamido}acetic acid
• IUPAC Traditional name: [8-(carboxymethylcarbamoyl)octanamido]acetic acid

Database IDs

• PubChem SID: 164236775
• PubChem CID: 3072676

CALCULATED PROPERTIES

• Acid pKa: 3.745601
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -3.3157663
• LogD (pH = 7.4): -6.649654
• Log P: -0.38620612
• Molar Refractivity: 72.149 cm^3
• Polarizability: 28.325356 Å^3
• Polar Surface Area: 132.8 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds