(2S)-2-[2-(3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)acetamido]-3-methylbutanoic acid

• ChemBase ID: 208308
• Molecular Formular: C23H26N2O7
• Molecular Mass: 442.46174
• Monoisotopic Mass: 442.17400118
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C)NCC(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C23H26N2O7/c1-11(2)21(22(28)29)25-20(27)9-24-19(26)6-5-14-13(4)16-7-15-12(3)10-31-17(15)8-18(16)32-23(14)30/h7-8,10-11,21H,5-6,9H2,1-4H3,(H,24,26)(H,25,27)(H,28,29)/t21-/m0/s1
• InChIKey: QHDQQLNDZGQXNY-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264218
• PubChem CID: 1783412

CALCULATED PROPERTIES

• Acid pKa: 3.9121304
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.37142903
• LogD (pH = 7.4): -1.2418485
• Log P: 1.965438
• Molar Refractivity: 114.0339 cm^3
• Polarizability: 45.077408 Å^3
• Polar Surface Area: 134.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds