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

• ChemBase ID: 199470
• Molecular Formular: C20H21NO6
• Molecular Mass: 371.38384
• Monoisotopic Mass: 371.1368874
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N[C@H](C(=O)O)C)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C)N[C@H](C(=O)O)C
• InChI: InChI=1S/C20H21NO6/c1-8-12(5)26-17-10(3)18-14(6-13(8)17)9(2)15(20(25)27-18)7-16(22)21-11(4)19(23)24/h6,11H,7H2,1-5H3,(H,21,22)(H,23,24)/t11-/m0/s1
• InChIKey: CSXJKVDDBBBNAF-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255380
• PubChem CID: 6851424

CALCULATED PROPERTIES

• Acid pKa: 3.3457026
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.31223732
• LogD (pH = 7.4): -0.9643726
• Log P: 2.4516401
• Molar Refractivity: 97.8247 cm^3
• Polarizability: 38.166195 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds