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

• ChemBase ID: 215602
• Molecular Formular: C33H30N2O7
• Molecular Mass: 566.6005
• Monoisotopic Mass: 566.20530131
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CC(=O)NCCCC(=O)N[C@H](C(=O)O)Cc1ccccc1
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1ccccc1)CCCNC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1
• InChI: InChI=1S/C33H30N2O7/c1-20-23-16-25-26(22-11-6-3-7-12-22)19-41-28(25)18-29(23)42-33(40)24(20)17-31(37)34-14-8-13-30(36)35-27(32(38)39)15-21-9-4-2-5-10-21/h2-7,9-12,16,18-19,27H,8,13-15,17H2,1H3,(H,34,37)(H,35,36)(H,38,39)/t27-/m0/s1
• InChIKey: VPNOZTRYNDAGRY-MHZLTWQESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271512
• PubChem CID: 16406174

CALCULATED PROPERTIES

• Acid pKa: 3.8518782
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.2970624
• LogD (pH = 7.4): 0.7113874
• Log P: 3.9491785
• Molar Refractivity: 154.6057 cm^3
• Polarizability: 61.95967 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