(2E)-N-{1-[(1-carbamoyl-2-phenylethyl)carbamoyl]ethyl}-3-(furan-2-yl)prop-2-enamide

• ChemBase ID: 132218
• Molecular Formular: C19H21N3O4
• Molecular Mass: 355.38774
• Monoisotopic Mass: 355.15320617
• SMILES: CC(C(=O)NC(Cc1ccccc1)C(=O)N)NC(=O)/C=C/c1ccco1
• Canonical SMILES: O=C(NC(C(=O)NC(C(=O)N)Cc1ccccc1)C)/C=C/c1ccco1
• InChI: InChI=1S/C19H21N3O4/c1-13(21-17(23)10-9-15-8-5-11-26-15)19(25)22-16(18(20)24)12-14-6-3-2-4-7-14/h2-11,13,16H,12H2,1H3,(H2,20,24)(H,21,23)(H,22,25)/b10-9+
• InChIKey: IALVRPKNGOHYGE-MDZDMXLPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-{1-[(1-carbamoyl-2-phenylethyl)carbamoyl]ethyl}-3-(furan-2-yl)prop-2-enamide
• IUPAC Traditional name: (2E)-N-{1-[(1-carbamoyl-2-phenylethyl)carbamoyl]ethyl}-3-(furan-2-yl)prop-2-enamide
• Synonyms: N-(3-[2-Furyl]acryloyl)-Ala-Phe amide

Database IDs

• CAS Number: 29268-00-6
• MDL Number: MFCD00057253
• PubChem SID: 24894820; 162226495
• PubChem CID: 5954777

CALCULATED PROPERTIES

• Acid pKa: 12.040949
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.97267216
• LogD (pH = 7.4): 0.9726698
• Log P: 0.97267866
• Molar Refractivity: 96.4868 cm^3
• Polarizability: 36.8453 Å^3
• Polar Surface Area: 114.43 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3

DETAILS

Sigma Aldrich - F2380

Substrates
Substrate for thermolysin