(2S)-2-[(2-{[(1R)-1,3-dicarboxypropyl]amino}ethyl)amino]pentanedioic acid

• ChemBase ID: 168546
• Molecular Formular: C12H20N2O8
• Molecular Mass: 320.2958
• Monoisotopic Mass: 320.12196561
• SMILES: N(CCN[C@H](CCC(=O)O)C(=O)O)[C@@H](CCC(=O)O)C(=O)O
• Canonical SMILES: OC(=O)[C@H](CCC(=O)O)NCCN[C@@H](C(=O)O)CCC(=O)O
• InChI: InChI=1S/C12H20N2O8/c15-9(16)3-1-7(11(19)20)13-5-6-14-8(12(21)22)2-4-10(17)18/h7-8,13-14H,1-6H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)/t7-,8+
• InChIKey: YALOGARCTWURTE-OCAPTIKFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2-{[(1R)-1,3-dicarboxypropyl]amino}ethyl)amino]pentanedioic acid
• IUPAC Traditional name: (2S)-2-[(2-{[(1R)-1,3-dicarboxypropyl]amino}ethyl)amino]pentanedioic acid
• Synonyms: N,N’-1,2-Ethanediylbis-L-glutamic Acid; Ethylenediamine-N,N’-diglutaric Acid; EDDG; L,L-N,N’-Ethylenediglutamic Acid; N,N’-Ethylenediaminebis(α-Glutaric Acid); (S,S)-N,N'-Ethylenediglutamic Acid

Database IDs

• CAS Number: 34747-66-5
• PubChem SID: 162262678
• PubChem CID: 71316580

CALCULATED PROPERTIES

• Acid pKa: 1.2542317
• H Acceptors: 10
• H Donor: 6
• LogD (pH = 5.5): -8.5059805
• LogD (pH = 7.4): -12.279848
• Log P: -6.1170382
• Molar Refractivity: 70.1556 cm^3
• Polarizability: 28.295616 Å^3
• Polar Surface Area: 173.26 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - E917750

A biodegradable amino acid derivative as chelating agent.