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

• ChemBase ID: 38744
• Molecular Formular: C12H21NO6
• Molecular Mass: 275.29824
• Monoisotopic Mass: 275.1368874
• SMILES: C(CCCC(C(=O)O)NC(=O)OC(C)(C)C)C(=O)O
• Canonical SMILES: OC(=O)C(NC(=O)OC(C)(C)C)CCCCC(=O)O
• InChI: InChI=1S/C12H21NO6/c1-12(2,3)19-11(18)13-8(10(16)17)6-4-5-7-9(14)15/h8H,4-7H2,1-3H3,(H,13,18)(H,14,15)(H,16,17)
• InChIKey: KQFQLJOHYATVAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl]amino}heptanedioic acid
• IUPAC Traditional name: 2-[(tert-butoxycarbonyl)amino]heptanedioic acid
• Synonyms: Boc-DL-2-aminoheptanedioic acid

Database IDs

• MDL Number: MFCD09750509
• PubChem SID: 161002051
• PubChem CID: 15598209

CALCULATED PROPERTIES

• Acid pKa: 3.5727131
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.7145406
• LogD (pH = 7.4): -4.9246483
• Log P: 1.4493726
• Molar Refractivity: 65.3627 cm^3
• Polarizability: 25.94282 Å^3
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false