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

• ChemBase ID: 198429
• Molecular Formular: C26H29NO6
• Molecular Mass: 451.51156
• Monoisotopic Mass: 451.19948765
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)N[C@H](C(=O)O)[C@H](CC)C)C)Cc1ccccc1
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)O)NC(=O)COc1ccc2c(c1C)oc(=O)c(c2C)Cc1ccccc1)C
• InChI: InChI=1S/C26H29NO6/c1-5-15(2)23(25(29)30)27-22(28)14-32-21-12-11-19-16(3)20(13-18-9-7-6-8-10-18)26(31)33-24(19)17(21)4/h6-12,15,23H,5,13-14H2,1-4H3,(H,27,28)(H,29,30)/t15-,23-/m0/s1
• InChIKey: SYCBFDXELFTHCS-WNSKOXEYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254339
• PubChem CID: 1802350

CALCULATED PROPERTIES

• Acid pKa: 3.5369518
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.7298334
• LogD (pH = 7.4): 1.3219376
• Log P: 4.6859555
• Molar Refractivity: 123.3667 cm^3
• Polarizability: 47.88109 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds