(2S)-2-[2-({3-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-1-yl}oxy)acetamido]-2-phenylacetic acid

• ChemBase ID: 190761
• Molecular Formular: C24H23NO6
• Molecular Mass: 421.44252
• Monoisotopic Mass: 421.15253746
• SMILES: c12c3c(oc(=O)c1CCCC2)cc(cc3OCC(=O)N[C@H](C(=O)O)c1ccccc1)C
• Canonical SMILES: O=C(N[C@@H](c1ccccc1)C(=O)O)COc1cc(C)cc2c1c1CCCCc1c(=O)o2
• InChI: InChI=1S/C24H23NO6/c1-14-11-18(21-16-9-5-6-10-17(16)24(29)31-19(21)12-14)30-13-20(26)25-22(23(27)28)15-7-3-2-4-8-15/h2-4,7-8,11-12,22H,5-6,9-10,13H2,1H3,(H,25,26)(H,27,28)/t22-/m0/s1
• InChIKey: WYMJMBGTMYQTNC-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[2-({3-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-1-yl}oxy)acetamido]-2-phenylacetic acid
• IUPAC Traditional name: (S)-[2-({3-methyl-6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-1-yl}oxy)acetamido](phenyl)acetic acid

Database IDs

• PubChem SID: 164246671
• PubChem CID: 1755543

CALCULATED PROPERTIES

• Acid pKa: 3.1622565
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2559292
• LogD (pH = 7.4): 0.11674206
• Log P: 3.5685956
• Molar Refractivity: 112.3379 cm^3
• Polarizability: 43.48263 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Derivatives & analogs of Natural Compounds