(2S)-2-{2-[(3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}-3-methylbutanoic acid

• ChemBase ID: 200572
• Molecular Formular: C26H29NO6
• Molecular Mass: 451.51156
• Monoisotopic Mass: 451.19948765
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(C(=O)N[C@H](C(=O)O)C(C)C)C)C)Cc1ccccc1
• Canonical SMILES: O=C(C(Oc1ccc2c(c1C)oc(=O)c(c2C)Cc1ccccc1)C)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C26H29NO6/c1-14(2)22(25(29)30)27-24(28)17(5)32-21-12-11-19-15(3)20(13-18-9-7-6-8-10-18)26(31)33-23(19)16(21)4/h6-12,14,17,22H,13H2,1-5H3,(H,27,28)(H,29,30)/t17?,22-/m0/s1
• InChIKey: IEHLEPKJVREKNN-UGNFMNBCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{2-[(3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}-3-methylbutanoic acid
• IUPAC Traditional name: (2S)-2-{2-[(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxy]propanamido}-3-methylbutanoic acid

Database IDs

• PubChem SID: 164256482
• PubChem CID: 16399663

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 3.535792
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.8529122
• LogD (pH = 7.4): 1.4457659
• Log P: 4.810151
• Molar Refractivity: 123.2596 cm^3
• Polarizability: 47.88094 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 8

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds