(2S)-4-methyl-2-[2-({3-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-1-yl}oxy)acetamido]pentanoic acid

• ChemBase ID: 191764
• Molecular Formular: C22H27NO6
• Molecular Mass: 401.45288
• Monoisotopic Mass: 401.18383759
• SMILES: c12c3c(oc(=O)c1CCCC2)cc(cc3OCC(=O)N[C@H](C(=O)O)CC(C)C)C
• Canonical SMILES: CC(C[C@@H](C(=O)O)NC(=O)COc1cc(C)cc2c1c1CCCCc1c(=O)o2)C
• InChI: InChI=1S/C22H27NO6/c1-12(2)8-16(21(25)26)23-19(24)11-28-17-9-13(3)10-18-20(17)14-6-4-5-7-15(14)22(27)29-18/h9-10,12,16H,4-8,11H2,1-3H3,(H,23,24)(H,25,26)/t16-/m0/s1
• InChIKey: GJQTVFKPQUPIAL-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-methyl-2-[2-({3-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-1-yl}oxy)acetamido]pentanoic acid
• IUPAC Traditional name: (2S)-4-methyl-2-[2-({3-methyl-6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-1-yl}oxy)acetamido]pentanoic acid

Database IDs

• PubChem SID: 164247674
• PubChem CID: 7079586

CALCULATED PROPERTIES

• Acid pKa: 3.322774
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2938192
• LogD (pH = 7.4): 0.03386324
• Log P: 3.4550407
• Molar Refractivity: 106.1475 cm^3
• Polarizability: 41.277405 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds