methyl 2-(N-methyl-1-{3-[(2-methylpropyl)amino]-5-(pyrrolidine-1-sulfonyl)phenyl}formamido)acetate

• ChemBase ID: 675337
• Molecular Formular: C19H29N3O5S
• Molecular Mass: 411.51566
• Monoisotopic Mass: 411.18279204
• SMILES: S(=O)(=O)(c1cc(C(=O)N(CC(=O)OC)C)cc(c1)NCC(C)C)N1CCCC1
• Canonical SMILES: COC(=O)CN(C(=O)c1cc(NCC(C)C)cc(c1)S(=O)(=O)N1CCCC1)C
• InChI: InChI=1S/C19H29N3O5S/c1-14(2)12-20-16-9-15(19(24)21(3)13-18(23)27-4)10-17(11-16)28(25,26)22-7-5-6-8-22/h9-11,14,20H,5-8,12-13H2,1-4H3
• InChIKey: NOLADPOCWPHIHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(N-methyl-1-{3-[(2-methylpropyl)amino]-5-(pyrrolidine-1-sulfonyl)phenyl}formamido)acetate
• IUPAC Traditional name: methyl 2-(N-methyl-1-{3-[(2-methylpropyl)amino]-5-(pyrrolidine-1-sulfonyl)phenyl}formamido)acetate
• Synonyms: methyl N-[3-(isobutylamino)-5-(1-pyrrolidinylsulfonyl)benzoyl]-N-methylglycinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.863245
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0698794
• LogD (pH = 7.4): 1.0713584
• Log P: 1.0713773
• Molar Refractivity: 109.2138 cm^3
• Polarizability: 41.78085 Å^3
• Polar Surface Area: 96.02 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.5
• LOG S: -4.38
• Polar Surface Area: 96.02 Å^2
• Rotatable Bonds: 6