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

• ChemBase ID: 216936
• Molecular Formular: C27H29NO7
• Molecular Mass: 479.52166
• Monoisotopic Mass: 479.19440227
• SMILES: c1(c2c(oc(=O)c1Cc1ccccc1)c1c(cc2OCC(=O)N[C@H](C(=O)O)C)OC(CC1)(C)C)C
• Canonical SMILES: O=C(N[C@H](C(=O)O)C)COc1cc2OC(C)(C)CCc2c2c1c(C)c(c(=O)o2)Cc1ccccc1
• InChI: InChI=1S/C27H29NO7/c1-15-19(12-17-8-6-5-7-9-17)26(32)34-24-18-10-11-27(3,4)35-20(18)13-21(23(15)24)33-14-22(29)28-16(2)25(30)31/h5-9,13,16H,10-12,14H2,1-4H3,(H,28,29)(H,30,31)/t16-/m0/s1
• InChIKey: LIAVUWVLJVCJHA-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272846
• PubChem CID: 16407097

CALCULATED PROPERTIES

• Acid pKa: 2.8893275
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.3021077
• LogD (pH = 7.4): 0.37806126
• Log P: 3.864408
• Molar Refractivity: 128.1597 cm^3
• Polarizability: 49.69342 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds