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

• ChemBase ID: 200674
• Molecular Formular: C20H21NO6
• Molecular Mass: 371.38384
• Monoisotopic Mass: 371.1368874
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N[C@H](C(=O)O)C)C)cc1c(c2C)occ1C
• Canonical SMILES: O=C(N[C@H](C(=O)O)C)CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C
• InChI: InChI=1S/C20H21NO6/c1-9-8-26-17-11(3)18-15(7-14(9)17)10(2)13(20(25)27-18)5-6-16(22)21-12(4)19(23)24/h7-8,12H,5-6H2,1-4H3,(H,21,22)(H,23,24)/t12-/m0/s1
• InChIKey: OQAGNSUHFOSDCB-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256584
• PubChem CID: 6851194

CALCULATED PROPERTIES

• Acid pKa: 3.3761237
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.58623415
• LogD (pH = 7.4): -0.7121864
• Log P: 2.6966474
• Molar Refractivity: 97.276 cm^3
• Polarizability: 38.242477 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