6-amino-2-[2-(2-aminopropanamido)-4-methylpentanamido]-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide

• ChemBase ID: 133822
• Molecular Formular: C25H37N5O5
• Molecular Mass: 487.59178
• Monoisotopic Mass: 487.27946931
• SMILES: Cc1cc(=O)oc2c1ccc(c2)NC(=O)C(CCCCN)NC(=O)C(CC(C)C)NC(=O)C(C)N
• Canonical SMILES: NCCCCC(C(=O)Nc1ccc2c(c1)oc(=O)cc2C)NC(=O)C(NC(=O)C(N)C)CC(C)C
• InChI: InChI=1S/C25H37N5O5/c1-14(2)11-20(30-23(32)16(4)27)25(34)29-19(7-5-6-10-26)24(33)28-17-8-9-18-15(3)12-22(31)35-21(18)13-17/h8-9,12-14,16,19-20H,5-7,10-11,26-27H2,1-4H3,(H,28,33)(H,29,34)(H,30,32)
• InChIKey: FHYIXLQAMONDNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-2-[2-(2-aminopropanamido)-4-methylpentanamido]-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide
• IUPAC Traditional name: 6-amino-2-[2-(2-aminopropanamido)-4-methylpentanamido]-N-(4-methyl-2-oxochromen-7-yl)hexanamide
• Synonyms: D-Ala-Leu-Lys-7-amido-4-methylcoumarin

Database IDs

• CAS Number: 104881-72-3
• MDL Number: MFCD00038827
• PubChem SID: 24891207; 162228099
• PubChem CID: 3407434

CALCULATED PROPERTIES

• Acid pKa: 12.065637
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -4.4654617
• LogD (pH = 7.4): -2.3561041
• Log P: 1.0142704
• Molar Refractivity: 134.1278 cm^3
• Polarizability: 51.85356 Å^3
• Polar Surface Area: 165.64 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: -
• Safety Statements: 22-24/25
• Storage Temperature: -20°C

Product Information

• Purity: ≥95% (HPLC)

DETAILS

Sigma Aldrich - A8171

Substrates
Fluorogenic substrate for plasmin.