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

• ChemBase ID: 207039
• Molecular Formular: C22H25NO6
• Molecular Mass: 399.437
• Monoisotopic Mass: 399.16818753
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)C(C)(C)C)c2)C)CCC(=O)N[C@H](C(=O)O)C
• Canonical SMILES: C[C@@H](C(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C(C)(C)C
• InChI: InChI=1S/C22H25NO6/c1-11-13(6-7-19(24)23-12(2)20(25)26)21(27)29-18-9-17-15(8-14(11)18)16(10-28-17)22(3,4)5/h8-10,12H,6-7H2,1-5H3,(H,23,24)(H,25,26)/t12-/m0/s1
• InChIKey: VSSVMIJBBAGQFJ-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262949
• PubChem CID: 6851292

CALCULATED PROPERTIES

• Acid pKa: 3.3564599
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0856866
• LogD (pH = 7.4): -0.19866048
• Log P: 3.214861
• Molar Refractivity: 105.8595 cm^3
• Polarizability: 41.986984 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds