3-{2-[2-(dimethylamino)-2-(2-methylphenyl)acetamido]acetamido}propanoic acid

• ChemBase ID: 571645
• Molecular Formular: C16H23N3O4
• Molecular Mass: 321.37152
• Monoisotopic Mass: 321.16885623
• SMILES: C(=O)(C(c1c(C)cccc1)N(C)C)NCC(=O)NCCC(=O)O
• Canonical SMILES: O=C(CNC(=O)C(c1ccccc1C)N(C)C)NCCC(=O)O
• InChI: InChI=1S/C16H23N3O4/c1-11-6-4-5-7-12(11)15(19(2)3)16(23)18-10-13(20)17-9-8-14(21)22/h4-7,15H,8-10H2,1-3H3,(H,17,20)(H,18,23)(H,21,22)
• InChIKey: ACPKZYYHUCNNBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[2-(dimethylamino)-2-(2-methylphenyl)acetamido]acetamido}propanoic acid
• IUPAC Traditional name: 3-{2-[2-(dimethylamino)-2-(2-methylphenyl)acetamido]acetamido}propanoic acid
• Synonyms: N-[(dimethylamino)(2-methylphenyl)acetyl]glycyl-beta-alanine

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6716886
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.5223832
• LogD (pH = 7.4): -2.8802845
• Log P: -2.527659
• Molar Refractivity: 85.7782 cm^3
• Polarizability: 33.156666 Å^3
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.17
• LOG S: -2.54
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 8