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

• ChemBase ID: 200691
• Molecular Formular: C26H25NO6
• Molecular Mass: 447.4798
• Monoisotopic Mass: 447.16818753
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N[C@H](C(=O)O)Cc1ccccc1)C)cc1c(c2C)occ1C
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1ccccc1)CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C
• InChI: InChI=1S/C26H25NO6/c1-14-13-32-23-16(3)24-20(12-19(14)23)15(2)18(26(31)33-24)9-10-22(28)27-21(25(29)30)11-17-7-5-4-6-8-17/h4-8,12-13,21H,9-11H2,1-3H3,(H,27,28)(H,29,30)/t21-/m0/s1
• InChIKey: ZZRPDWGAWRQBIP-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256601
• PubChem CID: 1758632

CALCULATED PROPERTIES

• Acid pKa: 3.5723019
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4308906
• LogD (pH = 7.4): 1.0004627
• Log P: 4.352974
• Molar Refractivity: 121.895 cm^3
• Polarizability: 47.80922 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds