2-[2-(4-aminophenyl)acetamido]-3-hydroxy-3-phenylpropanoic acid

• ChemBase ID: 183387
• Molecular Formular: C17H18N2O4
• Molecular Mass: 314.33582
• Monoisotopic Mass: 314.12665707
• SMILES: C(NC(=O)Cc1ccc(N)cc1)(C(=O)O)C(c1ccccc1)O
• Canonical SMILES: O=C(NC(C(c1ccccc1)O)C(=O)O)Cc1ccc(cc1)N
• InChI: InChI=1S/C17H18N2O4/c18-13-8-6-11(7-9-13)10-14(20)19-15(17(22)23)16(21)12-4-2-1-3-5-12/h1-9,15-16,21H,10,18H2,(H,19,20)(H,22,23)
• InChIKey: XPSLRJWOKDUUKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(4-aminophenyl)acetamido]-3-hydroxy-3-phenylpropanoic acid
• IUPAC Traditional name: 2-[2-(4-aminophenyl)acetamido]-3-hydroxy-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164239297
• PubChem CID: 3846381

CALCULATED PROPERTIES

• Acid pKa: 3.618646
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.6842056
• LogD (pH = 7.4): -2.2528014
• Log P: 0.22967769
• Molar Refractivity: 85.1899 cm^3
• Polarizability: 32.621853 Å^3
• Polar Surface Area: 112.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds