2-[(4-aminophenyl)formamido]pentanedioic acid

• ChemBase ID: 44767
• Molecular Formular: C12H14N2O5
• Molecular Mass: 266.24996
• Monoisotopic Mass: 266.09027156
• SMILES: C(=O)(NC(C(=O)O)CCC(=O)O)c1ccc(N)cc1
• Canonical SMILES: O=C(c1ccc(cc1)N)NC(C(=O)O)CCC(=O)O
• InChI: InChI=1S/C12H14N2O5/c13-8-3-1-7(2-4-8)11(17)14-9(12(18)19)5-6-10(15)16/h1-4,9H,5-6,13H2,(H,14,17)(H,15,16)(H,18,19)
• InChIKey: GADGMZDHLQLZRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-aminophenyl)formamido]pentanedioic acid
• IUPAC Traditional name: 2-[(4-aminophenyl)formamido]pentanedioic acid
• Synonyms: 2-[(4-Aminobenzoyl)amino]pentane-1,5-dioic acid; 1-[(4-Aminobenzoyl)amino]propane-1,3-dicarboxylic acid; N-(4-Aminobenzoyl)-DL-glutamic acid; 2-[(4-Aminobenzoyl)amino]pentanedioic acid

Database IDs

• CAS Number: 4230-33-5
• MDL Number: MFCD01461945
• PubChem SID: 162049530
• PubChem CID: 65138

CALCULATED PROPERTIES

• Acid pKa: 2.7157054
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -3.5079138
• LogD (pH = 7.4): -6.564858
• Log P: -0.8644326
• Molar Refractivity: 66.1024 cm^3
• Polarizability: 24.693901 Å^3
• Polar Surface Area: 129.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%