(2S)-2-{2-[(4-butyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-5-carbamimidamidopentanoic acid

• ChemBase ID: 205879
• Molecular Formular: C22H30N4O6
• Molecular Mass: 446.4968
• Monoisotopic Mass: 446.2165347
• SMILES: c12c(c(cc(=O)o1)CCCC)ccc(c2C)OCC(=O)N[C@H](C(=O)O)CCCNC(=N)N
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2C)OCC(=O)N[C@H](C(=O)O)CCCNC(=N)N
• InChI: InChI=1S/C22H30N4O6/c1-3-4-6-14-11-19(28)32-20-13(2)17(9-8-15(14)20)31-12-18(27)26-16(21(29)30)7-5-10-25-22(23)24/h8-9,11,16H,3-7,10,12H2,1-2H3,(H,26,27)(H,29,30)(H4,23,24,25)/t16-/m0/s1
• InChIKey: FLMGBCAFMSXNQD-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{2-[(4-butyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-5-carbamimidamidopentanoic acid
• IUPAC Traditional name: (2S)-2-{2-[(4-butyl-8-methyl-2-oxochromen-7-yl)oxy]acetamido}-5-carbamimidamidopentanoic acid

Database IDs

• PubChem SID: 164261789
• PubChem CID: 16401470

CALCULATED PROPERTIES

• Acid pKa: 3.1893187
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): 0.15674953
• LogD (pH = 7.4): 0.15847673
• Log P: 0.15846574
• Molar Refractivity: 127.9458 cm^3
• Polarizability: 45.046204 Å^3
• Polar Surface Area: 163.83 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds