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

• ChemBase ID: 204752
• Molecular Formular: C19H19NO8
• Molecular Mass: 389.35606
• Monoisotopic Mass: 389.11106657
• SMILES: c1(=O)c2c(c3c(o1)cc(OCC(=O)N[C@H](C(=O)O)CCC(=O)O)cc3)CCC2
• Canonical SMILES: O=C(N[C@H](C(=O)O)CCC(=O)O)COc1ccc2c(c1)oc(=O)c1c2CCC1
• InChI: InChI=1S/C19H19NO8/c21-16(20-14(18(24)25)6-7-17(22)23)9-27-10-4-5-12-11-2-1-3-13(11)19(26)28-15(12)8-10/h4-5,8,14H,1-3,6-7,9H2,(H,20,21)(H,22,23)(H,24,25)/t14-/m0/s1
• InChIKey: OXUNBLNWEVTZJO-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260662
• PubChem CID: 1770256

CALCULATED PROPERTIES

• Acid pKa: 2.9687865
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -3.3011456
• LogD (pH = 7.4): -5.8743544
• Log P: 0.8897898
• Molar Refractivity: 93.6221 cm^3
• Polarizability: 36.491764 Å^3
• Polar Surface Area: 139.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds