(2S)-2-{[(cyclooctylcarbamoyl)methyl]amino}-3-phenylpropanamide

• ChemBase ID: 481814
• Molecular Formular: C19H29N3O2
• Molecular Mass: 331.45246
• Monoisotopic Mass: 331.22597718
• SMILES: C(=O)([C@@H](NCC(=O)NC1CCCCCCC1)Cc1ccccc1)N
• Canonical SMILES: O=C(NC1CCCCCCC1)CN[C@H](C(=O)N)Cc1ccccc1
• InChI: InChI=1S/C19H29N3O2/c20-19(24)17(13-15-9-5-4-6-10-15)21-14-18(23)22-16-11-7-2-1-3-8-12-16/h4-6,9-10,16-17,21H,1-3,7-8,11-14H2,(H2,20,24)(H,22,23)/t17-/m0/s1
• InChIKey: RJKYZGCJASSKFW-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(cyclooctylcarbamoyl)methyl]amino}-3-phenylpropanamide
• IUPAC Traditional name: (2S)-2-{[(cyclooctylcarbamoyl)methyl]amino}-3-phenylpropanamide
• Synonyms: (2S)-2-{[2-(cyclooctylamino)-2-oxoethyl]amino}-3-phenylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.563869
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.57516325
• LogD (pH = 7.4): 2.0679674
• Log P: 2.2863774
• Molar Refractivity: 94.7328 cm^3
• Polarizability: 37.482 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.6
• LOG S: -3.84
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 7