(2S)-2-(2-{1'-acetyl-4-oxo-3,4-dihydrospiro[1-benzopyran-2,4'-piperidine]-7-yloxy}acetamido)propanoic acid

• ChemBase ID: 223087
• Molecular Formular: C20H24N2O7
• Molecular Mass: 404.41376
• Monoisotopic Mass: 404.15835112
• SMILES: c12c(C(=O)CC3(O1)CCN(C(=O)C)CC3)ccc(c2)OCC(=O)N[C@H](C(=O)O)C
• Canonical SMILES: O=C(N[C@H](C(=O)O)C)COc1ccc2c(c1)OC1(CC2=O)CCN(CC1)C(=O)C
• InChI: InChI=1S/C20H24N2O7/c1-12(19(26)27)21-18(25)11-28-14-3-4-15-16(24)10-20(29-17(15)9-14)5-7-22(8-6-20)13(2)23/h3-4,9,12H,5-8,10-11H2,1-2H3,(H,21,25)(H,26,27)/t12-/m0/s1
• InChIKey: PPUKPFXWAHKDCQ-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(2-{1'-acetyl-4-oxo-3,4-dihydrospiro[1-benzopyran-2,4'-piperidine]-7-yloxy}acetamido)propanoic acid
• IUPAC Traditional name: (2S)-2-(2-{1'-acetyl-4-oxo-3H-spiro[1-benzopyran-2,4'-piperidine]-7-yloxy}acetamido)propanoic acid

Database IDs

• PubChem SID: 164278997
• PubChem CID: 45490683

CALCULATED PROPERTIES

• Acid pKa: 3.0419362
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.1515732
• LogD (pH = 7.4): -4.1965995
• Log P: -0.7271739
• Molar Refractivity: 100.5214 cm^3
• Polarizability: 39.138927 Å^3
• Polar Surface Area: 122.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds