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

• ChemBase ID: 211330
• Molecular Formular: C28H32N2O8
• Molecular Mass: 524.56228
• Monoisotopic Mass: 524.21586599
• SMILES: c12oc(=O)c(c(c1ccc(c2OC)OC)C)CC(=O)N[C@@H](C(=O)NCCCCCC(=O)O)c1ccccc1
• Canonical SMILES: COc1c(OC)ccc2c1oc(=O)c(c2C)CC(=O)N[C@H](c1ccccc1)C(=O)NCCCCCC(=O)O
• InChI: InChI=1S/C28H32N2O8/c1-17-19-13-14-21(36-2)26(37-3)25(19)38-28(35)20(17)16-22(31)30-24(18-10-6-4-7-11-18)27(34)29-15-9-5-8-12-23(32)33/h4,6-7,10-11,13-14,24H,5,8-9,12,15-16H2,1-3H3,(H,29,34)(H,30,31)(H,32,33)/t24-/m1/s1
• InChIKey: BRGUTFVBNOTXJB-XMMPIXPASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267240
• PubChem CID: 16403805

CALCULATED PROPERTIES

• Acid pKa: 4.333944
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 1.2351208
• LogD (pH = 7.4): -0.51007444
• Log P: 2.4279633
• Molar Refractivity: 138.0018 cm^3
• Polarizability: 53.57811 Å^3
• Polar Surface Area: 140.26 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds