methyl (2S)-2-[(cyclooctylcarbamoyl)amino]-3-phenylpropanoate

• ChemBase ID: 213814
• Molecular Formular: C19H28N2O3
• Molecular Mass: 332.43722
• Monoisotopic Mass: 332.20999277
• SMILES: C(=O)(N[C@H](C(=O)OC)Cc1ccccc1)NC1CCCCCCC1
• Canonical SMILES: COC(=O)[C@H](Cc1ccccc1)NC(=O)NC1CCCCCCC1
• InChI: InChI=1S/C19H28N2O3/c1-24-18(22)17(14-15-10-6-5-7-11-15)21-19(23)20-16-12-8-3-2-4-9-13-16/h5-7,10-11,16-17H,2-4,8-9,12-14H2,1H3,(H2,20,21,23)/t17-/m0/s1
• InChIKey: MLIFROBENLIHAA-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-[(cyclooctylcarbamoyl)amino]-3-phenylpropanoate
• IUPAC Traditional name: methyl (2S)-2-[(cyclooctylcarbamoyl)amino]-3-phenylpropanoate

Database IDs

• PubChem SID: 164269724
• PubChem CID: 945546

CALCULATED PROPERTIES

• Acid pKa: 14.899197
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.620894
• LogD (pH = 7.4): 3.6208942
• Log P: 3.6208942
• Molar Refractivity: 93.1188 cm^3
• Polarizability: 36.648857 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds