7-{[(benzyloxy)carbonyl]amino}heptanoic acid

• ChemBase ID: 277844
• Molecular Formular: C15H21NO4
• Molecular Mass: 279.33154
• Monoisotopic Mass: 279.14705816
• SMILES: C(=O)(OCc1ccccc1)NCCCCCCC(=O)O
• Canonical SMILES: OC(=O)CCCCCCNC(=O)OCc1ccccc1
• InChI: InChI=1S/C15H21NO4/c17-14(18)10-6-1-2-7-11-16-15(19)20-12-13-8-4-3-5-9-13/h3-5,8-9H,1-2,6-7,10-12H2,(H,16,19)(H,17,18)
• InChIKey: XBVBOABWPAYAFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{[(benzyloxy)carbonyl]amino}heptanoic acid
• IUPAC Traditional name: 7-{[(benzyloxy)carbonyl]amino}heptanoic acid
• Synonyms: 7-{[(benzyloxy)carbonyl]amino}heptanoic acid

Database IDs

• MDL Number: MFCD09930580
• PubChem SID: 164333754
• PubChem CID: 13168324

CALCULATED PROPERTIES

• Acid pKa: 4.371959
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7170013
• LogD (pH = 7.4): -0.034944005
• Log P: 2.8745153
• Molar Refractivity: 74.9408 cm^3
• Polarizability: 29.329823 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): 2.838

Product Information

• Purity: 95%