2-[(2S,3R)-2-[2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]-3-methylpentanamido]acetic acid

• ChemBase ID: 211620
• Molecular Formular: C22H28N2O8
• Molecular Mass: 448.46632
• Monoisotopic Mass: 448.18456587
• SMILES: c12oc(=O)c(c(c1ccc(c2OC)OC)C)CC(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](CC)C
• Canonical SMILES: Cc1c(CC(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](CC)C)c(=O)oc2c1ccc(c2OC)OC
• InChI: InChI=1S/C22H28N2O8/c1-6-11(2)18(21(28)23-10-17(26)27)24-16(25)9-14-12(3)13-7-8-15(30-4)20(31-5)19(13)32-22(14)29/h7-8,11,18H,6,9-10H2,1-5H3,(H,23,28)(H,24,25)(H,26,27)/t11-,18+/m1/s1
• InChIKey: FLABSHONISSMLL-ZMZPIMSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2S,3R)-2-[2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]-3-methylpentanamido]acetic acid
• IUPAC Traditional name: [(2S,3R)-2-[2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)acetamido]-3-methylpentanamido]acetic acid

Database IDs

• PubChem SID: 164267530
• PubChem CID: 16403972

CALCULATED PROPERTIES

• Acid pKa: 3.9273493
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.60179585
• LogD (pH = 7.4): -2.221705
• Log P: 0.97755075
• Molar Refractivity: 113.078 cm^3
• Polarizability: 44.060654 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