methyl (2S)-2-[(cyclooctylcarbamoyl)amino]propanoate

• ChemBase ID: 214731
• Molecular Formular: C13H24N2O3
• Molecular Mass: 256.34126
• Monoisotopic Mass: 256.17869264
• SMILES: C(=O)(N[C@H](C(=O)OC)C)NC1CCCCCCC1
• Canonical SMILES: COC(=O)[C@@H](NC(=O)NC1CCCCCCC1)C
• InChI: InChI=1S/C13H24N2O3/c1-10(12(16)18-2)14-13(17)15-11-8-6-4-3-5-7-9-11/h10-11H,3-9H2,1-2H3,(H2,14,15,17)/t10-/m0/s1
• InChIKey: KFJGQZIFZYYTCL-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-[(cyclooctylcarbamoyl)amino]propanoate
• IUPAC Traditional name: methyl (2S)-2-[(cyclooctylcarbamoyl)amino]propanoate

Database IDs

• PubChem SID: 164270641
• PubChem CID: 7097006

CALCULATED PROPERTIES

• Acid pKa: 14.916653
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9645677
• LogD (pH = 7.4): 1.9645678
• Log P: 1.9645678
• Molar Refractivity: 68.4998 cm^3
• Polarizability: 27.082884 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds