2-(2,2-dimethylpropanamido)-3-[(2,2-dimethylpropanoyl)carbamoyl]propanoic acid; N-phenylaniline

• ChemBase ID: 219256
• Molecular Formular: C26H35N3O5
• Molecular Mass: 469.5732
• Monoisotopic Mass: 469.25767124
• SMILES: C(=O)(NC(=O)CC(NC(=O)C(C)(C)C)C(=O)O)C(C)(C)C.N(c1ccccc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)Nc1ccccc1.O=C(NC(=O)C(C)(C)C)CC(C(=O)O)NC(=O)C(C)(C)C
• InChI: InChI=1S/C14H24N2O5.C12H11N/c1-13(2,3)11(20)15-8(10(18)19)7-9(17)16-12(21)14(4,5)6;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h8H,7H2,1-6H3,(H,15,20)(H,18,19)(H,16,17,21);1-10,13H
• InChIKey: XWDOCCOUWYWNDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,2-dimethylpropanamido)-3-[(2,2-dimethylpropanoyl)carbamoyl]propanoic acid; N-phenylaniline
• IUPAC Traditional name: 2-(2,2-dimethylpropanamido)-3-[(2,2-dimethylpropanoyl)carbamoyl]propanoic acid; diphenylamine

Database IDs

• PubChem SID: 164275166
• PubChem CID: 52994252

CALCULATED PROPERTIES

• Acid pKa: 3.9996495
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.13076544
• LogD (pH = 7.4): -1.7802339
• Log P: 1.3790619
• Molar Refractivity: 74.7694 cm^3
• Polarizability: 29.631313 Å^3
• Polar Surface Area: 112.57 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: NH(C6H5)2
• Classification: Derivatives & analogs of Natural Compounds