(2S)-2-[2-({7-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl}oxy)acetamido]butanedioic acid

• ChemBase ID: 191869
• Molecular Formular: C19H19NO8
• Molecular Mass: 389.35606
• Monoisotopic Mass: 389.11106657
• SMILES: c12c3c(oc(=O)c1CCC2)cc(cc3OCC(=O)N[C@@H](CC(=O)O)C(=O)O)C
• Canonical SMILES: O=C(N[C@H](C(=O)O)CC(=O)O)COc1cc(C)cc2c1c1CCCc1c(=O)o2
• InChI: InChI=1S/C19H19NO8/c1-9-5-13(27-8-15(21)20-12(18(24)25)7-16(22)23)17-10-3-2-4-11(10)19(26)28-14(17)6-9/h5-6,12H,2-4,7-8H2,1H3,(H,20,21)(H,22,23)(H,24,25)/t12-/m0/s1
• InChIKey: KYVDABVJLWBRJP-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[2-({7-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl}oxy)acetamido]butanedioic acid
• IUPAC Traditional name: (2S)-2-[2-({7-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-9-yl}oxy)acetamido]butanedioic acid

Database IDs

• PubChem SID: 164247779
• PubChem CID: 7081448

CALCULATED PROPERTIES

• Acid pKa: 2.9491172
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -2.11977
• LogD (pH = 7.4): -4.8656936
• Log P: 1.11455
• Molar Refractivity: 93.9083 cm^3
• Polarizability: 36.422016 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