(2S)-3-methyl-2-{2-[2-({4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)acetamido]acetamido}butanoic acid

• ChemBase ID: 204802
• Molecular Formular: C21H24N2O7
• Molecular Mass: 416.42446
• Monoisotopic Mass: 416.15835112
• SMILES: c1(=O)c2c(c3c(o1)cc(OCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C)cc3)CCC2
• Canonical SMILES: O=C(COc1ccc2c(c1)oc(=O)c1c2CCC1)NCC(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C21H24N2O7/c1-11(2)19(20(26)27)23-17(24)9-22-18(25)10-29-12-6-7-14-13-4-3-5-15(13)21(28)30-16(14)8-12/h6-8,11,19H,3-5,9-10H2,1-2H3,(H,22,25)(H,23,24)(H,26,27)/t19-/m0/s1
• InChIKey: OKLUYWIMZTVJSJ-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-methyl-2-{2-[2-({4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)acetamido]acetamido}butanoic acid
• IUPAC Traditional name: (2S)-3-methyl-2-{2-[2-({4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl}oxy)acetamido]acetamido}butanoic acid

Database IDs

• PubChem SID: 164260712
• PubChem CID: 1770436

CALCULATED PROPERTIES

• Acid pKa: 3.5967557
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.8733347
• LogD (pH = 7.4): -2.3190265
• Log P: 1.0251524
• Molar Refractivity: 104.6308 cm^3
• Polarizability: 40.795452 Å^3
• Polar Surface Area: 131.03 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds