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

• ChemBase ID: 215525
• Molecular Formular: C33H30N2O7
• Molecular Mass: 566.6005
• Monoisotopic Mass: 566.20530131
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CCC(=O)NCCC(=O)N[C@H](C(=O)O)Cc1ccccc1
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1)NCCC(=O)N[C@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C33H30N2O7/c1-20-23(12-13-30(36)34-15-14-31(37)35-27(32(38)39)16-21-8-4-2-5-9-21)33(40)42-29-18-28-25(17-24(20)29)26(19-41-28)22-10-6-3-7-11-22/h2-11,17-19,27H,12-16H2,1H3,(H,34,36)(H,35,37)(H,38,39)/t27-/m0/s1
• InChIKey: DPOVBFXREPDLHD-MHZLTWQESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271435
• PubChem CID: 16406104

CALCULATED PROPERTIES

• Acid pKa: 3.8518896
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.4529696
• LogD (pH = 7.4): 0.8672948
• Log P: 4.105086
• Molar Refractivity: 154.4517 cm^3
• Polarizability: 61.959724 Å^3
• Polar Surface Area: 134.94 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds