2-{2-[(2E)-3-(furan-2-yl)prop-2-enamido]acetamido}-4-methylpentanamide

• ChemBase ID: 131697
• Molecular Formular: C15H21N3O4
• Molecular Mass: 307.34494
• Monoisotopic Mass: 307.15320617
• SMILES: CC(C)CC(C(=O)N)NC(=O)CNC(=O)/C=C/c1ccco1
• Canonical SMILES: CC(CC(C(=O)N)NC(=O)CNC(=O)/C=C/c1ccco1)C
• InChI: InChI=1S/C15H21N3O4/c1-10(2)8-12(15(16)21)18-14(20)9-17-13(19)6-5-11-4-3-7-22-11/h3-7,10,12H,8-9H2,1-2H3,(H2,16,21)(H,17,19)(H,18,20)/b6-5+
• InChIKey: JRGRHYPAYAJGAF-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(2E)-3-(furan-2-yl)prop-2-enamido]acetamido}-4-methylpentanamide
• IUPAC Traditional name: 2-{2-[(2E)-3-(furan-2-yl)prop-2-enamido]acetamido}-4-methylpentanamide
• Synonyms: FA-Gly-Leu-NH2; N-(3-[2-Furyl]acryloyl)-Gly-Leu amide

Database IDs

• CAS Number: 26400-33-9
• MDL Number: MFCD00077117
• PubChem SID: 24894940; 162225974
• PubChem CID: 6153761

CALCULATED PROPERTIES

• Acid pKa: 12.131948
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.001694053
• LogD (pH = 7.4): 0.0016910287
• Log P: 0.0016982097
• Molar Refractivity: 81.0475 cm^3
• Polarizability: 30.973282 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
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

DETAILS

Sigma Aldrich - F7383

Substrates
Substrate for thermolysin.