2,6-diamino-N-{1-[(4-methyl-2-oxo-2H-chromen-7-yl)carbamoyl]ethyl}hexanamide hydrochloride

• ChemBase ID: 132365
• Molecular Formular: C19H27ClN4O4
• Molecular Mass: 410.89508
• Monoisotopic Mass: 410.17208304
• SMILES: Cc1cc(=O)oc2c1ccc(c2)NC(=O)C(C)NC(=O)C(CCCCN)N.Cl
• Canonical SMILES: NCCCCC(C(=O)NC(C(=O)Nc1ccc2c(c1)oc(=O)cc2C)C)N.Cl
• InChI: InChI=1S/C19H26N4O4.ClH/c1-11-9-17(24)27-16-10-13(6-7-14(11)16)23-18(25)12(2)22-19(26)15(21)5-3-4-8-20;/h6-7,9-10,12,15H,3-5,8,20-21H2,1-2H3,(H,22,26)(H,23,25);1H
• InChIKey: QVNOSBVSNUNYME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-diamino-N-{1-[(4-methyl-2-oxo-2H-chromen-7-yl)carbamoyl]ethyl}hexanamide hydrochloride
• IUPAC Traditional name: 2,6-diamino-N-{1-[(4-methyl-2-oxochromen-7-yl)carbamoyl]ethyl}hexanamide hydrochloride
• Synonyms: Lys-Ala-7-amido-4-methylcoumarin dihydrochloride

Database IDs

• CAS Number: 103404-62-2
• MDL Number: MFCD00058180
• PubChem SID: 24896494; 162226642
• PubChem CID: 16219593

CALCULATED PROPERTIES

• Acid pKa: 12.260127
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -5.2201524
• LogD (pH = 7.4): -3.116744
• Log P: 0.2966793
• Molar Refractivity: 103.1568 cm^3
• Polarizability: 39.58847 Å^3
• Polar Surface Area: 136.54 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
• Storage Temperature: -20°C

DETAILS

Sigma Aldrich - L8139

Substrates
Substrate for rat brain dipeptidyl aminopeptidase