2-[2-(2,3-dihydro-1H-inden-1-yl)acetamido]-2-methylpropanoic acid

• ChemBase ID: 659435
• Molecular Formular: C15H19NO3
• Molecular Mass: 261.31626
• Monoisotopic Mass: 261.13649347
• SMILES: C(NC(=O)CC1c2c(CC1)cccc2)(C(=O)O)(C)C
• Canonical SMILES: O=C(NC(C(=O)O)(C)C)CC1CCc2c1cccc2
• InChI: InChI=1S/C15H19NO3/c1-15(2,14(18)19)16-13(17)9-11-8-7-10-5-3-4-6-12(10)11/h3-6,11H,7-9H2,1-2H3,(H,16,17)(H,18,19)
• InChIKey: URPQVQPMDWUVMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2,3-dihydro-1H-inden-1-yl)acetamido]-2-methylpropanoic acid
• IUPAC Traditional name: 2-[2-(2,3-dihydro-1H-inden-1-yl)acetamido]-2-methylpropanoic acid
• Synonyms: N-(2,3-dihydro-1H-inden-1-ylacetyl)-2-methylalanine

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.047404
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.82449573
• LogD (pH = 7.4): -0.842729
• Log P: 2.2885242
• Molar Refractivity: 71.7649 cm^3
• Polarizability: 27.8217 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.98
• LOG S: -2.8
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4