2-{[2-({2-[bis(carboxymethyl)amino]ethyl}(carboxymethyl)amino)ethyl]({[2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethyl]carbamoyl}methyl)amino}acetic acid

• ChemBase ID: 172489
• Molecular Formular: C20H29N5O11
• Molecular Mass: 515.47116
• Monoisotopic Mass: 515.18635677
• SMILES: C(CNC(=O)CN(CCN(CC(=O)O)CCN(CC(=O)O)CC(=O)O)CC(=O)O)N1C(=O)C=CC1=O
• Canonical SMILES: OC(=O)CN(CC(=O)NCCN1C(=O)C=CC1=O)CCN(CC(=O)O)CCN(CC(=O)O)CC(=O)O
• InChI: InChI=1S/C20H29N5O11/c26-14(21-3-4-25-15(27)1-2-16(25)28)9-23(11-18(31)32)7-5-22(10-17(29)30)6-8-24(12-19(33)34)13-20(35)36/h1-2H,3-13H2,(H,21,26)(H,29,30)(H,31,32)(H,33,34)(H,35,36)
• InChIKey: RWDIQDVCYXIARI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-({2-[bis(carboxymethyl)amino]ethyl}(carboxymethyl)amino)ethyl]({[2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethyl]carbamoyl}methyl)amino}acetic acid
• IUPAC Traditional name: {[2-({2-[bis(carboxymethyl)amino]ethyl}(carboxymethyl)amino)ethyl]({[2-(2,5-dioxopyrrol-1-yl)ethyl]carbamoyl}methyl)amino}acetic acid
• Synonyms: 3,6,9-Tris(carboxymethyl)-14-(2,5-dihydro-2,5-dioxo-1H-pyrrol-1-yl)-11-oxo-3,6,9,12-tetraazatetradecanoic Acid; [N-(2-Maleimidoethyl)]diethylenetriaminepentaacetic Acid Monoamide

Database IDs

• CAS Number: 180152-82-3
• PubChem SID: 164228399
• PubChem CID: 10744415

CALCULATED PROPERTIES

• Acid pKa: 2.0849123
• H Acceptors: 14
• H Donor: 5
• LogD (pH = 5.5): -11.1496105
• LogD (pH = 7.4): -15.810973
• Log P: -7.1880727
• Molar Refractivity: 119.4473 cm^3
• Polarizability: 46.198387 Å^3
• Polar Surface Area: 225.4 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO; Water
• Apperance: Off-White to Pale Yellow Solid
• Melting Point: 91-95°C

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - M138460

A heterobifunctional crosslinking reagent.