(2S,3R)-2-[2-(6,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]-3-methylpentanoic acid

• ChemBase ID: 205720
• Molecular Formular: C20H25NO7
• Molecular Mass: 391.415
• Monoisotopic Mass: 391.16310215
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)OC)OC)C)CC(=O)N[C@H](C(=O)O)[C@@H](CC)C
• Canonical SMILES: CC[C@H]([C@@H](C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc(c(c2)OC)OC)C
• InChI: InChI=1S/C20H25NO7/c1-6-10(2)18(19(23)24)21-17(22)8-13-11(3)12-7-15(26-4)16(27-5)9-14(12)28-20(13)25/h7,9-10,18H,6,8H2,1-5H3,(H,21,22)(H,23,24)/t10-,18+/m1/s1
• InChIKey: CQYAGLOPQJCQBF-MGNBDDOMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-2-[2-(6,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]-3-methylpentanoic acid
• IUPAC Traditional name: (2S,3R)-2-[2-(6,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetamido]-3-methylpentanoic acid

Database IDs

• PubChem SID: 164261630
• PubChem CID: 1774658

CALCULATED PROPERTIES

• Acid pKa: 3.4202125
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.014596158
• LogD (pH = 7.4): -1.3148845
• Log P: 2.082834
• Molar Refractivity: 100.2745 cm^3
• Polarizability: 39.116062 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds