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

• ChemBase ID: 199510
• Molecular Formular: C20H21NO6
• Molecular Mass: 371.38384
• Monoisotopic Mass: 371.1368874
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)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(c1C)C
• InChI: InChI=1S/C20H21NO6/c1-9-12(4)26-16-8-17-15(7-14(9)16)10(2)13(20(25)27-17)5-6-18(22)21-11(3)19(23)24/h7-8,11H,5-6H2,1-4H3,(H,21,22)(H,23,24)/t11-/m0/s1
• InChIKey: FNZRUUNIOKGVFU-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255420
• PubChem CID: 6851425

CALCULATED PROPERTIES

• Acid pKa: 3.3578057
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.25489497
• LogD (pH = 7.4): -1.0304186
• Log P: 2.3827875
• Molar Refractivity: 97.3845 cm^3
• Polarizability: 38.23989 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