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

• ChemBase ID: 220059
• Molecular Formular: C23H29NO6
• Molecular Mass: 415.47946
• Monoisotopic Mass: 415.19948765
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CCC(=O)N[C@H](C(=O)O)C(C)C
• Canonical SMILES: O=C(N[C@H](C(=O)O)C(C)C)CCc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C
• InChI: InChI=1S/C23H29NO6/c1-12(2)20(21(26)27)24-19(25)7-6-15-13(3)16-10-14-8-9-23(4,5)30-17(14)11-18(16)29-22(15)28/h10-12,20H,6-9H2,1-5H3,(H,24,25)(H,26,27)/t20-/m0/s1
• InChIKey: FQEIWCBOVPHNND-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275969
• PubChem CID: 17571915

CALCULATED PROPERTIES

• Acid pKa: 3.5920608
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5190394
• LogD (pH = 7.4): 0.07629993
• Log P: 3.4221141
• Molar Refractivity: 110.7789 cm^3
• Polarizability: 43.108913 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds