4-[(2S)-2-(2-{5-methyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}acetamido)propanamido]butanoic acid

• ChemBase ID: 215776
• Molecular Formular: C27H26N2O7
• Molecular Mass: 490.50454
• Monoisotopic Mass: 490.17400118
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CC(=O)N[C@H](C(=O)NCCCC(=O)O)C
• Canonical SMILES: C[C@@H](C(=O)NCCCC(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1
• InChI: InChI=1S/C27H26N2O7/c1-15-18-11-20-21(17-7-4-3-5-8-17)14-35-22(20)13-23(18)36-27(34)19(15)12-24(30)29-16(2)26(33)28-10-6-9-25(31)32/h3-5,7-8,11,13-14,16H,6,9-10,12H2,1-2H3,(H,28,33)(H,29,30)(H,31,32)/t16-/m0/s1
• InChIKey: WUNFBUZNJCZDJI-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2S)-2-(2-{5-methyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}acetamido)propanamido]butanoic acid
• IUPAC Traditional name: 4-[(2S)-2-(2-{5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}acetamido)propanamido]butanoic acid

Database IDs

• PubChem SID: 164271686
• PubChem CID: 16406329

CALCULATED PROPERTIES

• Acid pKa: 4.1789412
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.95421624
• LogD (pH = 7.4): -0.75482666
• Log P: 2.2928522
• Molar Refractivity: 129.9867 cm^3
• Polarizability: 52.368896 Å^3
• Polar Surface Area: 134.94 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds