methyl (2S)-2-[(cyclooctylcarbamoyl)amino]-4-(methylsulfanyl)butanoate

• ChemBase ID: 214579
• Molecular Formular: C15H28N2O3S
• Molecular Mass: 316.45942
• Monoisotopic Mass: 316.18206377
• SMILES: C(=O)(N[C@H](C(=O)OC)CCSC)NC1CCCCCCC1
• Canonical SMILES: CSCC[C@@H](C(=O)OC)NC(=O)NC1CCCCCCC1
• InChI: InChI=1S/C15H28N2O3S/c1-20-14(18)13(10-11-21-2)17-15(19)16-12-8-6-4-3-5-7-9-12/h12-13H,3-11H2,1-2H3,(H2,16,17,19)/t13-/m0/s1
• InChIKey: XXRZDNWYAYUOID-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-[(cyclooctylcarbamoyl)amino]-4-(methylsulfanyl)butanoate
• IUPAC Traditional name: methyl (2S)-2-[(cyclooctylcarbamoyl)amino]-4-(methylsulfanyl)butanoate

Database IDs

• PubChem SID: 164270489
• PubChem CID: 7096962

CALCULATED PROPERTIES

• Acid pKa: 14.925123
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.6159961
• LogD (pH = 7.4): 2.6159961
• Log P: 2.6159961
• Molar Refractivity: 85.5885 cm^3
• Polarizability: 33.817802 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds