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

• ChemBase ID: 207308
• Molecular Formular: C18H17NO8
• Molecular Mass: 375.32948
• Monoisotopic Mass: 375.09541651
• SMILES: c1(=O)c2c(c3c(o1)cc(OCC(=O)N[C@@H](CC(=O)O)C(=O)O)cc3)CCC2
• Canonical SMILES: O=C(N[C@H](C(=O)O)CC(=O)O)COc1ccc2c(c1)oc(=O)c1c2CCC1
• InChI: InChI=1S/C18H17NO8/c20-15(19-13(17(23)24)7-16(21)22)8-26-9-4-5-11-10-2-1-3-12(10)18(25)27-14(11)6-9/h4-6,13H,1-3,7-8H2,(H,19,20)(H,21,22)(H,23,24)/t13-/m0/s1
• InChIKey: SAGDIVIDRJDDCK-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263218
• PubChem CID: 1779333

CALCULATED PROPERTIES

• Acid pKa: 2.973993
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -2.5978317
• LogD (pH = 7.4): -5.3621173
• Log P: 0.6011286
• Molar Refractivity: 88.8671 cm^3
• Polarizability: 34.672306 Å^3
• Polar Surface Area: 139.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds