3-[(2R)-2-phenyl-2-(3-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)acetamido]propanoic acid

• ChemBase ID: 215756
• Molecular Formular: C28H28N2O7
• Molecular Mass: 504.53112
• Monoisotopic Mass: 504.18965125
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N[C@@H](C(=O)NCCC(=O)O)c1ccccc1)C)cc1c(c2C)occ1C
• Canonical SMILES: O=C(N[C@H](c1ccccc1)C(=O)NCCC(=O)O)CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C
• InChI: InChI=1S/C28H28N2O7/c1-15-14-36-25-17(3)26-21(13-20(15)25)16(2)19(28(35)37-26)9-10-22(31)30-24(18-7-5-4-6-8-18)27(34)29-12-11-23(32)33/h4-8,13-14,24H,9-12H2,1-3H3,(H,29,34)(H,30,31)(H,32,33)/t24-/m1/s1
• InChIKey: PZUZQYJXORKZLZ-XMMPIXPASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2R)-2-phenyl-2-(3-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)acetamido]propanoic acid
• IUPAC Traditional name: 3-[(2R)-2-phenyl-2-(3-{3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamido)acetamido]propanoic acid

Database IDs

• PubChem SID: 164271666
• PubChem CID: 16406313

CALCULATED PROPERTIES

• Acid pKa: 4.1579924
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.8375208
• LogD (pH = 7.4): 0.13443293
• Log P: 3.196042
• Molar Refractivity: 134.6429 cm^3
• Polarizability: 52.716766 Å^3
• Polar Surface Area: 134.94 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds