(2S)-2-(2-{3-tert-butyl-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)-3-(1H-indol-3-yl)propanoic acid

• ChemBase ID: 204126
• Molecular Formular: C30H30N2O6
• Molecular Mass: 514.569
• Monoisotopic Mass: 514.21038669
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N[C@H](C(=O)O)Cc1c[nH]c3c1cccc3)C)cc1c(c2C)occ1C(C)(C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C(C)(C)C)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C30H30N2O6/c1-15-19-11-21-22(30(3,4)5)14-37-26(21)16(2)27(19)38-29(36)20(15)12-25(33)32-24(28(34)35)10-17-13-31-23-9-7-6-8-18(17)23/h6-9,11,13-14,24,31H,10,12H2,1-5H3,(H,32,33)(H,34,35)/t24-/m0/s1
• InChIKey: WSJUUOXAKIXAMP-DEOSSOPVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(2-{3-tert-butyl-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)-3-(1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: (2S)-2-(2-{3-tert-butyl-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamido)-3-(1H-indol-3-yl)propanoic acid

Database IDs

• PubChem SID: 164260036
• PubChem CID: 1767858

CALCULATED PROPERTIES

• Acid pKa: 3.6433673
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.1852965
• LogD (pH = 7.4): 1.7113922
• Log P: 5.038802
• Molar Refractivity: 142.0052 cm^3
• Polarizability: 56.68664 Å^3
• Polar Surface Area: 121.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds