(2S)-2-(3-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}propanamido)propanoic acid

• ChemBase ID: 220389
• Molecular Formular: C21H25NO6
• Molecular Mass: 387.4263
• Monoisotopic Mass: 387.16818753
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CCC(=O)N[C@H](C(=O)O)C
• Canonical SMILES: O=C(N[C@H](C(=O)O)C)CCc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C
• InChI: InChI=1S/C21H25NO6/c1-11-14(5-6-18(23)22-12(2)19(24)25)20(26)27-17-10-16-13(9-15(11)17)7-8-21(3,4)28-16/h9-10,12H,5-8H2,1-4H3,(H,22,23)(H,24,25)/t12-/m0/s1
• InChIKey: UULHXXLAXQLMPW-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(3-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}propanamido)propanoic acid
• IUPAC Traditional name: (2S)-2-(3-{4,8,8-trimethyl-2-oxo-6H,7H-pyrano[3,2-g]chromen-3-yl}propanamido)propanoic acid

Database IDs

• PubChem SID: 164276299
• PubChem CID: 17572203

CALCULATED PROPERTIES

• Acid pKa: 3.4414155
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.48667756
• LogD (pH = 7.4): -0.85745573
• Log P: 2.5346189
• Molar Refractivity: 101.7833 cm^3
• Polarizability: 39.442192 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds