2-({3-[benzyl(2-hydroxyethyl)carbamoyl]phenyl}amino)acetic acid

• ChemBase ID: 566375
• Molecular Formular: C18H20N2O4
• Molecular Mass: 328.3624
• Monoisotopic Mass: 328.14230713
• SMILES: C(=O)(N(Cc1ccccc1)CCO)c1cc(NCC(=O)O)ccc1
• Canonical SMILES: OCCN(C(=O)c1cccc(c1)NCC(=O)O)Cc1ccccc1
• InChI: InChI=1S/C18H20N2O4/c21-10-9-20(13-14-5-2-1-3-6-14)18(24)15-7-4-8-16(11-15)19-12-17(22)23/h1-8,11,19,21H,9-10,12-13H2,(H,22,23)
• InChIKey: UKIFKCUCMDWWIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.3775918
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.45858952
• LogD (pH = 7.4): -1.9840026
• Log P: 0.57242674
• Molar Refractivity: 92.1131 cm^3
• Polarizability: 34.247765 Å^3
• Polar Surface Area: 89.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.85
• LOG S: -3.17
• Polar Surface Area: 89.87 Å^2
• Rotatable Bonds: 8