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

• ChemBase ID: 219336
• Molecular Formular: C27H29NO7
• Molecular Mass: 479.52166
• Monoisotopic Mass: 479.19440227
• SMILES: c1(c2c(oc(=O)c1CC(=O)N[C@H](C(=O)O)Cc1ccccc1)c1c(OC(CC1)(C)C)cc2OC)C
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CC(=O)N[C@H](C(=O)O)Cc1ccccc1)c(=O)o2
• InChI: InChI=1S/C27H29NO7/c1-15-18(13-22(29)28-19(25(30)31)12-16-8-6-5-7-9-16)26(32)34-24-17-10-11-27(2,3)35-20(17)14-21(33-4)23(15)24/h5-9,14,19H,10-13H2,1-4H3,(H,28,29)(H,30,31)/t19-/m0/s1
• InChIKey: KKVBSYFDXQBFMP-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275246
• PubChem CID: 16409243

CALCULATED PROPERTIES

• Acid pKa: 3.3057442
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.4113013
• LogD (pH = 7.4): 0.16382699
• Log P: 3.5887053
• Molar Refractivity: 128.2645 cm^3
• Polarizability: 49.69432 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