2,6-bis({[(tert-butoxy)carbonyl]amino})heptanedioic acid

• ChemBase ID: 38716
• Molecular Formular: C17H30N2O8
• Molecular Mass: 390.4287
• Monoisotopic Mass: 390.20021593
• SMILES: C(CCCC(C(=O)O)NC(=O)OC(C)(C)C)(C(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: OC(=O)C(NC(=O)OC(C)(C)C)CCCC(C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C17H30N2O8/c1-16(2,3)26-14(24)18-10(12(20)21)8-7-9-11(13(22)23)19-15(25)27-17(4,5)6/h10-11H,7-9H2,1-6H3,(H,18,24)(H,19,25)(H,20,21)(H,22,23)
• InChIKey: UDAZYQMVLYCKHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-bis({[(tert-butoxy)carbonyl]amino})heptanedioic acid
• IUPAC Traditional name: 2,6-bis[(tert-butoxycarbonyl)amino]heptanedioic acid
• Synonyms: Di-Boc-2,6-diaminoheptanedioic acid (mixture of isomers); Boc-2,6-diaminopimelic acid

Database IDs

• MDL Number: MFCD09750513; MFCD02682433
• PubChem SID: 161002023
• PubChem CID: 22457186

CALCULATED PROPERTIES

• Acid pKa: 3.2609
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -1.834279
• LogD (pH = 7.4): -4.709644
• Log P: 1.9635223
• Molar Refractivity: 93.3854 cm^3
• Polarizability: 37.10787 Å^3
• Polar Surface Area: 151.26 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false