7-[3-({[(phenylcarbamoyl)amino]amino}methyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid

• ChemBase ID: 105676
• Molecular Formular: C21H29N3O4
• Molecular Mass: 387.47266
• Monoisotopic Mass: 387.21580642
• SMILES: OC(=O)CCC/C=C/CC1C2CCC(O2)C1CNNC(=O)Nc1ccccc1
• Canonical SMILES: O=C(Nc1ccccc1)NNCC1C2CCC(C1C/C=C/CCCC(=O)O)O2
• InChI: InChI=1S/C21H29N3O4/c25-20(26)11-7-2-1-6-10-16-17(19-13-12-18(16)28-19)14-22-24-21(27)23-15-8-4-3-5-9-15/h1,3-6,8-9,16-19,22H,2,7,10-14H2,(H,25,26)(H2,23,24,27)
• InChIKey: RJNDVCNWVBWHLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[3-({[(phenylcarbamoyl)amino]amino}methyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
• IUPAC Traditional name: 7-[3-({[(phenylcarbamoyl)amino]amino}methyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
• Synonyms: SQ 29,548

Database IDs

• CAS Number: 98672-91-4
• PubChem SID: 162093816
• PubChem CID: 5353960

CALCULATED PROPERTIES

• Acid pKa: 4.28172
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 1.1849586
• LogD (pH = 7.4): -0.4557231
• Log P: 2.124688
• Molar Refractivity: 118.744 cm^3
• Polarizability: 41.231716 Å^3
• Polar Surface Area: 99.69 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: -20°C, Desiccate

DETAILS

MP Biomedicals - 02193718

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