1,4-dimethyl 2-({3-[(1,4-dimethoxy-1,4-dioxobutan-2-yl)amino]propyl}amino)butanedioate

• ChemBase ID: 21857
• Molecular Formular: C15H26N2O8
• Molecular Mass: 362.37554
• Monoisotopic Mass: 362.1689158
• SMILES: C(C(=O)OC)C(C(=O)OC)NCCCNC(CC(=O)OC)C(=O)OC
• Canonical SMILES: COC(=O)C(CC(=O)OC)NCCCNC(C(=O)OC)CC(=O)OC
• InChI: InChI=1S/C15H26N2O8/c1-22-12(18)8-10(14(20)24-3)16-6-5-7-17-11(15(21)25-4)9-13(19)23-2/h10-11,16-17H,5-9H2,1-4H3
• InChIKey: GABDBYKEISNXIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dimethyl 2-({3-[(1,4-dimethoxy-1,4-dioxobutan-2-yl)amino]propyl}amino)butanedioate
• IUPAC Traditional name: 1,4-dimethyl 2-({3-[(1,4-dimethoxy-1,4-dioxobutan-2-yl)amino]propyl}amino)butanedioate
• Synonyms: Dimethyl 2-[(3-{[3-methoxy-1-(methoxycarbonyl)-3-oxopropyl]amino}propyl)amino]succinate

Database IDs

• MDL Number: MFCD09055132
• PubChem SID: 160985164
• PubChem CID: 16641258

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.064501
• LogD (pH = 7.4): -1.1443111
• Log P: -1.1038747
• Molar Refractivity: 84.5874 cm^3
• Polarizability: 34.666557 Å^3
• Polar Surface Area: 129.26 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false