(2S)-2-(3-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)propanoic acid

• ChemBase ID: 199887
• Molecular Formular: C21H23NO6
• Molecular Mass: 385.41042
• Monoisotopic Mass: 385.15253746
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N[C@H](C(=O)O)C)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: O=C(N[C@H](C(=O)O)C)CCc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C
• InChI: InChI=1S/C21H23NO6/c1-9-13(5)27-18-11(3)19-16(8-15(9)18)10(2)14(21(26)28-19)6-7-17(23)22-12(4)20(24)25/h8,12H,6-7H2,1-5H3,(H,22,23)(H,24,25)/t12-/m0/s1
• InChIKey: DKQWZWFPKLPPNN-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(3-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)propanoic acid
• IUPAC Traditional name: (2S)-2-(3-{2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamido)propanoic acid

Database IDs

• PubChem SID: 164255797
• PubChem CID: 6851181

CALCULATED PROPERTIES

• Acid pKa: 3.3765023
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.78615594
• LogD (pH = 7.4): -0.5125335
• Log P: 2.8962088
• Molar Refractivity: 102.4257 cm^3
• Polarizability: 40.00148 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds