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

• ChemBase ID: 207164
• Molecular Formular: C23H27NO6
• Molecular Mass: 413.46358
• Monoisotopic Mass: 413.18383759
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N[C@H](C(=O)O)C)C)cc1c(c2C)occ1C(C)(C)C
• Canonical SMILES: C[C@@H](C(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C(C)(C)C
• InChI: InChI=1S/C23H27NO6/c1-11-14(7-8-18(25)24-13(3)21(26)27)22(28)30-20-12(2)19-16(9-15(11)20)17(10-29-19)23(4,5)6/h9-10,13H,7-8H2,1-6H3,(H,24,25)(H,26,27)/t13-/m0/s1
• InChIKey: RLVOAJQNWBQBHT-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263074
• PubChem CID: 6851298

CALCULATED PROPERTIES

• LogD (pH = 7.4): 0.31921464
• Log P: 3.7282825
• Molar Refractivity: 110.9007 cm^3
• Polarizability: 43.75 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 3.3751583
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6169477

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds