6-[(2R)-2-[2-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]-2-phenylacetamido]hexanoic acid

• ChemBase ID: 212033
• Molecular Formular: C28H32N2O7
• Molecular Mass: 508.56288
• Monoisotopic Mass: 508.22095137
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CC(=O)N[C@@H](C(=O)NCCCCCC(=O)O)c1ccccc1
• Canonical SMILES: COc1ccc2c(c1C)oc(=O)c(c2C)CC(=O)N[C@H](c1ccccc1)C(=O)NCCCCCC(=O)O
• InChI: InChI=1S/C28H32N2O7/c1-17-20-13-14-22(36-3)18(2)26(20)37-28(35)21(17)16-23(31)30-25(19-10-6-4-7-11-19)27(34)29-15-9-5-8-12-24(32)33/h4,6-7,10-11,13-14,25H,5,8-9,12,15-16H2,1-3H3,(H,29,34)(H,30,31)(H,32,33)/t25-/m1/s1
• InChIKey: SZGIUAYWLPFQBG-RUZDIDTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(2R)-2-[2-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]-2-phenylacetamido]hexanoic acid
• IUPAC Traditional name: 6-[(2R)-2-[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetamido]-2-phenylacetamido]hexanoic acid

Database IDs

• PubChem SID: 164267943
• PubChem CID: 16404215

CALCULATED PROPERTIES

• Acid pKa: 4.333944
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.9062135
• LogD (pH = 7.4): 0.16102237
• Log P: 3.099056
• Molar Refractivity: 136.5798 cm^3
• Polarizability: 52.797096 Å^3
• Polar Surface Area: 131.03 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds