(2S,3R)-3-methyl-2-[2-({4-methyl-6-oxo-6H-benzo[c]chromen-3-yl}oxy)acetamido]pentanoic acid

• ChemBase ID: 205447
• Molecular Formular: C22H23NO6
• Molecular Mass: 397.42112
• Monoisotopic Mass: 397.15253746
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OCC(=O)N[C@H](C(=O)O)[C@@H](CC)C)cccc3
• Canonical SMILES: CC[C@H]([C@@H](C(=O)O)NC(=O)COc1ccc2c(c1C)oc(=O)c1c2cccc1)C
• InChI: InChI=1S/C22H23NO6/c1-4-12(2)19(21(25)26)23-18(24)11-28-17-10-9-15-14-7-5-6-8-16(14)22(27)29-20(15)13(17)3/h5-10,12,19H,4,11H2,1-3H3,(H,23,24)(H,25,26)/t12-,19+/m1/s1
• InChIKey: YLGBROPVSMFEAZ-BLVKFPJESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-3-methyl-2-[2-({4-methyl-6-oxo-6H-benzo[c]chromen-3-yl}oxy)acetamido]pentanoic acid
• IUPAC Traditional name: (2S,3R)-3-methyl-2-[2-({4-methyl-6-oxobenzo[c]chromen-3-yl}oxy)acetamido]pentanoic acid

Database IDs

• PubChem SID: 164261357
• PubChem CID: 1773331

CALCULATED PROPERTIES

• Acid pKa: 3.6744103
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7310793
• LogD (pH = 7.4): 0.23900269
• Log P: 3.5546057
• Molar Refractivity: 105.4221 cm^3
• Polarizability: 42.007915 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