2-(morpholin-4-yl)-2-(4-{[(propan-2-yl)carbamoyl]amino}phenyl)acetic acid

• ChemBase ID: 662463
• Molecular Formular: C16H23N3O4
• Molecular Mass: 321.37152
• Monoisotopic Mass: 321.16885623
• SMILES: C(=O)(Nc1ccc(C(N2CCOCC2)C(=O)O)cc1)NC(C)C
• Canonical SMILES: CC(NC(=O)Nc1ccc(cc1)C(N1CCOCC1)C(=O)O)C
• InChI: InChI=1S/C16H23N3O4/c1-11(2)17-16(22)18-13-5-3-12(4-6-13)14(15(20)21)19-7-9-23-10-8-19/h3-6,11,14H,7-10H2,1-2H3,(H,20,21)(H2,17,18,22)
• InChIKey: SQURLLFZVBWNBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(morpholin-4-yl)-2-(4-{[(propan-2-yl)carbamoyl]amino}phenyl)acetic acid
• IUPAC Traditional name: {4-[(isopropylcarbamoyl)amino]phenyl}(morpholin-4-yl)acetic acid
• Synonyms: (4-{[(isopropylamino)carbonyl]amino}phenyl)(morpholin-4-yl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.7383199
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.82074904
• LogD (pH = 7.4): -1.9682271
• Log P: -0.6645976
• Molar Refractivity: 87.1089 cm^3
• Polarizability: 33.111507 Å^3
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.14
• LOG S: -4.59
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 5