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

• ChemBase ID: 485725
• Molecular Formular: C15H23N3O4
• Molecular Mass: 309.36082
• Monoisotopic Mass: 309.16885623
• SMILES: C(=O)(Nc1ccc(C(C(=O)O)N(CCO)C)cc1)NC(C)C
• Canonical SMILES: OCCN(C(c1ccc(cc1)NC(=O)NC(C)C)C(=O)O)C
• InChI: InChI=1S/C15H23N3O4/c1-10(2)16-15(22)17-12-6-4-11(5-7-12)13(14(20)21)18(3)8-9-19/h4-7,10,13,19H,8-9H2,1-3H3,(H,20,21)(H2,16,17,22)
• InChIKey: PHXKRXNLEHZZBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.1099765
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.9139907
• LogD (pH = 7.4): -1.921707
• Log P: -1.9139543
• Molar Refractivity: 84.3267 cm^3
• Polarizability: 31.925356 Å^3
• Polar Surface Area: 101.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: 1.65
• LOG S: -4.94
• Polar Surface Area: 101.9 Å^2
• Rotatable Bonds: 7