(2S,4S,5R)-4-[(carboxymethyl)carbamoyl]-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid

• ChemBase ID: 509251
• Molecular Formular: C18H24N2O6
• Molecular Mass: 364.39296
• Monoisotopic Mass: 364.1634365
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)OC)C(=O)NCC(=O)O)(C(=O)O)CC)C
• Canonical SMILES: CC[C@]1(C[C@@H]([C@@H](N1C)c1ccc(cc1)OC)C(=O)NCC(=O)O)C(=O)O
• InChI: InChI=1S/C18H24N2O6/c1-4-18(17(24)25)9-13(16(23)19-10-14(21)22)15(20(18)2)11-5-7-12(26-3)8-6-11/h5-8,13,15H,4,9-10H2,1-3H3,(H,19,23)(H,21,22)(H,24,25)/t13-,15-,18-/m0/s1
• InChIKey: SYCMTYWXDQHRFN-YEWWUXTCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S,5R)-4-[(carboxymethyl)carbamoyl]-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4S,5R)-4-(carboxymethylcarbamoyl)-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid
• Synonyms: (2S*,4S*,5R*)-4-{[(carboxymethyl)amino]carbonyl}-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.1565782
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -3.2584345
• LogD (pH = 7.4): -4.836477
• Log P: -1.6429332
• Molar Refractivity: 92.2317 cm^3
• Polarizability: 36.223366 Å^3
• Polar Surface Area: 116.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: 0.84
• LOG S: -4.64
• Polar Surface Area: 116.17 Å^2
• Rotatable Bonds: 7