3-{[2-methyl-1-({1-[(4-methyl-2-oxo-2H-chromen-7-yl)carbamoyl]ethyl}carbamoyl)butyl]carbamoyl}propanoic acid

• ChemBase ID: 133754
• Molecular Formular: C23H29N3O7
• Molecular Mass: 459.49226
• Monoisotopic Mass: 459.20055028
• SMILES: CCC(C)C(C(=O)NC(C)C(=O)Nc1ccc2c(cc(=O)oc2c1)C)NC(=O)CCC(=O)O
• Canonical SMILES: CCC(C(C(=O)NC(C(=O)Nc1ccc2c(c1)oc(=O)cc2C)C)NC(=O)CCC(=O)O)C
• InChI: InChI=1S/C23H29N3O7/c1-5-12(2)21(26-18(27)8-9-19(28)29)23(32)24-14(4)22(31)25-15-6-7-16-13(3)10-20(30)33-17(16)11-15/h6-7,10-12,14,21H,5,8-9H2,1-4H3,(H,24,32)(H,25,31)(H,26,27)(H,28,29)
• InChIKey: JHJBNOSZSJDELK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-methyl-1-({1-[(4-methyl-2-oxo-2H-chromen-7-yl)carbamoyl]ethyl}carbamoyl)butyl]carbamoyl}propanoic acid
• IUPAC Traditional name: 3-{[2-methyl-1-({1-[(4-methyl-2-oxochromen-7-yl)carbamoyl]ethyl}carbamoyl)butyl]carbamoyl}propanoic acid
• Synonyms: N-Succinyl-Ile-Ala-7-amido-4-methylcoumarin

Database IDs

• CAS Number: 126103-95-5
• MDL Number: MFCD00155587
• PubChem SID: 162228031; 24899701
• PubChem CID: 4347742

CALCULATED PROPERTIES

• Acid pKa: 4.3265247
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.20459314
• LogD (pH = 7.4): -1.5391825
• Log P: 1.4043533
• Molar Refractivity: 119.7783 cm^3
• Polarizability: 45.71738 Å^3
• Polar Surface Area: 150.9 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C