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

• ChemBase ID: 205193
• Molecular Formular: C22H28N2O8
• Molecular Mass: 448.46632
• Monoisotopic Mass: 448.18456587
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)OC)OC)C)CC(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](CC)C
• Canonical SMILES: CC[C@H]([C@@H](C(=O)O)NC(=O)CNC(=O)Cc1c(=O)oc2c(c1C)cc(c(c2)OC)OC)C
• InChI: InChI=1S/C22H28N2O8/c1-6-11(2)20(21(27)28)24-19(26)10-23-18(25)8-14-12(3)13-7-16(30-4)17(31-5)9-15(13)32-22(14)29/h7,9,11,20H,6,8,10H2,1-5H3,(H,23,25)(H,24,26)(H,27,28)/t11-,20+/m1/s1
• InChIKey: CZDXKILKCGBBOE-GIPWTMENSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261103
• PubChem CID: 1772209

CALCULATED PROPERTIES

• Acid pKa: 3.8737922
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.6534149
• LogD (pH = 7.4): -2.249387
• Log P: 0.97755075
• Molar Refractivity: 113.078 cm^3
• Polarizability: 44.058296 Å^3
• Polar Surface Area: 140.26 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds