2-(3-{3-tert-butyl-5-methyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)-3-(5-hydroxy-1H-indol-3-yl)propanoic acid

• ChemBase ID: 210601
• Molecular Formular: C30H30N2O7
• Molecular Mass: 530.5684
• Monoisotopic Mass: 530.20530131
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)C(C)(C)C)c2)C)CCC(=O)NC(C(=O)O)Cc1c2c([nH]c1)ccc(c2)O
• Canonical SMILES: O=C(NC(C(=O)O)Cc1c[nH]c2c1cc(O)cc2)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C(C)(C)C
• InChI: InChI=1S/C30H30N2O7/c1-15-18(29(37)39-26-12-25-21(11-19(15)26)22(14-38-25)30(2,3)4)6-8-27(34)32-24(28(35)36)9-16-13-31-23-7-5-17(33)10-20(16)23/h5,7,10-14,24,31,33H,6,8-9H2,1-4H3,(H,32,34)(H,35,36)
• InChIKey: FAGABSHIPFPMNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{3-tert-butyl-5-methyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: 2-(3-{3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl}propanamido)-3-(5-hydroxy-1H-indol-3-yl)propanoic acid

Database IDs

• PubChem SID: 164266511
• PubChem CID: 4836835

CALCULATED PROPERTIES

• Acid pKa: 3.4883213
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 2.663427
• LogD (pH = 7.4): 1.2845387
• Log P: 4.666384
• Molar Refractivity: 143.5459 cm^3
• Polarizability: 57.365902 Å^3
• Polar Surface Area: 141.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds