2-[(5-amino-5-carboxypentyl)amino]pentanedioic acid

• ChemBase ID: 129355
• Molecular Formular: C11H20N2O6
• Molecular Mass: 276.2863
• Monoisotopic Mass: 276.13213637
• SMILES: NC(CCCCNC(CCC(=O)O)C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)CCC(C(=O)O)NCCCCC(C(=O)O)N
• InChI: InChI=1S/C11H20N2O6/c12-7(10(16)17)3-1-2-6-13-8(11(18)19)4-5-9(14)15/h7-8,13H,1-6,12H2,(H,14,15)(H,16,17)(H,18,19)
• InChIKey: ZDGJAHTZVHVLOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-amino-5-carboxypentyl)amino]pentanedioic acid
• IUPAC Traditional name: saccharopin
• Synonyms: Saccharopine

Database IDs

• CAS Number: 997-68-2
• PubChem SID: 162223649
• PubChem CID: 1087
• CHEBI ID: 16927
• Chemspider ID: 1056
• DrugBank ID: DB04207
• KEGG ID: C00449
• MeSH Name: saccharopine
• Wikipedia Title: Saccharopine

CALCULATED PROPERTIES

• Acid pKa: 1.4444536
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): -6.389692
• LogD (pH = 7.4): -8.158041
• Log P: -5.4074354
• Molar Refractivity: 63.953 cm^3
• Polarizability: 25.778957 Å^3
• Polar Surface Area: 149.95 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true