ethyl 5-carbamimidamido-2-(phenylformamido)pentanoate

• ChemBase ID: 34287
• Molecular Formular: C15H22N4O3
• Molecular Mass: 306.36018
• Monoisotopic Mass: 306.16919058
• SMILES: c1ccccc1C(=O)NC(CCCNC(=N)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(NC(=O)c1ccccc1)CCCNC(=N)N
• InChI: InChI=1S/C15H22N4O3/c1-2-22-14(21)12(9-6-10-18-15(16)17)19-13(20)11-7-4-3-5-8-11/h3-5,7-8,12H,2,6,9-10H2,1H3,(H,19,20)(H4,16,17,18)
• InChIKey: YQDHCCVUYCIGSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-carbamimidamido-2-(phenylformamido)pentanoate
• IUPAC Traditional name: ethyl 5-carbamimidamido-2-(phenylformamido)pentanoate
• Synonyms: Ethyl 5-{[amino(imino)methyl]amino}-2-(benzoylamino)pentanoate

Database IDs

• MDL Number: MFCD03407280
• PubChem SID: 160997594
• PubChem CID: 417068

CALCULATED PROPERTIES

• Acid pKa: 15.026189
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.7286516
• LogD (pH = 7.4): -1.7258435
• Log P: 0.68677163
• Molar Refractivity: 93.5551 cm^3
• Polarizability: 31.691725 Å^3
• Polar Surface Area: 117.3 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false