2-({3-[(dicyclopropylmethyl)(methyl)carbamoyl]phenyl}amino)acetic acid

• ChemBase ID: 741287
• Molecular Formular: C17H22N2O3
• Molecular Mass: 302.36818
• Monoisotopic Mass: 302.16304257
• SMILES: N(C(=O)c1cc(NCC(=O)O)ccc1)(C(C1CC1)C1CC1)C
• Canonical SMILES: OC(=O)CNc1cccc(c1)C(=O)N(C(C1CC1)C1CC1)C
• InChI: InChI=1S/C17H22N2O3/c1-19(16(11-5-6-11)12-7-8-12)17(22)13-3-2-4-14(9-13)18-10-15(20)21/h2-4,9,11-12,16,18H,5-8,10H2,1H3,(H,20,21)
• InChIKey: NOBVOUYGVQNZMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({3-[(dicyclopropylmethyl)(methyl)carbamoyl]phenyl}amino)acetic acid
• IUPAC Traditional name: ({3-[dicyclopropylmethyl(methyl)carbamoyl]phenyl}amino)acetic acid
• Synonyms: [(3-{[(dicyclopropylmethyl)(methyl)amino]carbonyl}phenyl)amino]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.3621254
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.105351456
• LogD (pH = 7.4): -1.4085791
• Log P: 1.1456668
• Molar Refractivity: 84.7624 cm^3
• Polarizability: 31.787767 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.85
• LOG S: -2.98
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 7