(2S)-3-methyl-2-[2-({3,4,8,8-tetramethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamido]butanoic acid

• ChemBase ID: 216655
• Molecular Formular: C23H29NO7
• Molecular Mass: 431.47886
• Monoisotopic Mass: 431.19440227
• SMILES: c12c(oc(=O)c(c1C)C)c1c(cc2OCC(=O)N[C@H](C(=O)O)C(C)C)OC(CC1)(C)C
• Canonical SMILES: O=C(N[C@H](C(=O)O)C(C)C)COc1cc2OC(C)(C)CCc2c2c1c(C)c(c(=O)o2)C
• InChI: InChI=1S/C23H29NO7/c1-11(2)19(21(26)27)24-17(25)10-29-16-9-15-14(7-8-23(5,6)31-15)20-18(16)12(3)13(4)22(28)30-20/h9,11,19H,7-8,10H2,1-6H3,(H,24,25)(H,26,27)/t19-/m0/s1
• InChIKey: PESJYRMAZPDTPS-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-methyl-2-[2-({3,4,8,8-tetramethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamido]butanoic acid
• IUPAC Traditional name: (2S)-3-methyl-2-[2-({3,4,8,8-tetramethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamido]butanoic acid

Database IDs

• PubChem SID: 164272565
• PubChem CID: 16406911

CALCULATED PROPERTIES

• Acid pKa: 3.0699348
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.7750947
• LogD (pH = 7.4): -0.29214814
• Log P: 3.1735306
• Molar Refractivity: 112.4593 cm^3
• Polarizability: 43.81992 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds