(2S)-3-methyl-N-(3-phenylpropyl)-2-{[(3-phenylpropyl)carbamoyl]amino}butanamide

• ChemBase ID: 218781
• Molecular Formular: C24H33N3O2
• Molecular Mass: 395.53772
• Monoisotopic Mass: 395.25727731
• SMILES: C(=O)(N[C@H](C(=O)NCCCc1ccccc1)C(C)C)NCCCc1ccccc1
• Canonical SMILES: O=C(N[C@H](C(=O)NCCCc1ccccc1)C(C)C)NCCCc1ccccc1
• InChI: InChI=1S/C24H33N3O2/c1-19(2)22(23(28)25-17-9-15-20-11-5-3-6-12-20)27-24(29)26-18-10-16-21-13-7-4-8-14-21/h3-8,11-14,19,22H,9-10,15-18H2,1-2H3,(H,25,28)(H2,26,27,29)/t22-/m0/s1
• InChIKey: SVUQOLGIPJZVIJ-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-methyl-N-(3-phenylpropyl)-2-{[(3-phenylpropyl)carbamoyl]amino}butanamide
• IUPAC Traditional name: (2S)-3-methyl-N-(3-phenylpropyl)-2-{[(3-phenylpropyl)carbamoyl]amino}butanamide

Database IDs

• PubChem SID: 164274691
• PubChem CID: 16408728

CALCULATED PROPERTIES

• Polarizability: 45.582756 Å^3
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true
• Acid pKa: 14.962825
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 4.3499002
• LogD (pH = 7.4): 4.3499002
• Log P: 4.3499002
• Molar Refractivity: 117.1662 cm^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds