2-[cyclopentyl(prop-2-en-1-yl)amino]-2-(2-methoxy-5-methylphenyl)acetic acid

• ChemBase ID: 646628
• Molecular Formular: C18H25NO3
• Molecular Mass: 303.396
• Monoisotopic Mass: 303.18344367
• SMILES: c1(C(N(C2CCCC2)CC=C)C(=O)O)c(ccc(c1)C)OC
• Canonical SMILES: C=CCN(C(c1cc(C)ccc1OC)C(=O)O)C1CCCC1
• InChI: InChI=1S/C18H25NO3/c1-4-11-19(14-7-5-6-8-14)17(18(20)21)15-12-13(2)9-10-16(15)22-3/h4,9-10,12,14,17H,1,5-8,11H2,2-3H3,(H,20,21)
• InChIKey: YPZWNXWCPCNAFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[cyclopentyl(prop-2-en-1-yl)amino]-2-(2-methoxy-5-methylphenyl)acetic acid
• IUPAC Traditional name: [cyclopentyl(prop-2-en-1-yl)amino](2-methoxy-5-methylphenyl)acetic acid
• Synonyms: [allyl(cyclopentyl)amino](2-methoxy-5-methylphenyl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.6161238
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3173927
• LogD (pH = 7.4): 1.3133847
• Log P: 1.3173263
• Molar Refractivity: 87.5109 cm^3
• Polarizability: 34.085533 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.09
• LOG S: -5.27
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 7