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

• ChemBase ID: 206510
• Molecular Formular: C20H24N2O7
• Molecular Mass: 404.41376
• Monoisotopic Mass: 404.15835112
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)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)ccc(c2)O)C
• InChI: InChI=1S/C20H24N2O7/c1-4-10(2)18(19(26)27)22-17(25)9-21-16(24)8-14-11(3)13-6-5-12(23)7-15(13)29-20(14)28/h5-7,10,18,23H,4,8-9H2,1-3H3,(H,21,24)(H,22,25)(H,26,27)/t10-,18+/m1/s1
• InChIKey: IIZWEFCOOOTQDQ-MGNBDDOMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262420
• PubChem CID: 6351691

CALCULATED PROPERTIES

• Acid pKa: 3.8737366
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.643966
• LogD (pH = 7.4): -2.3916838
• Log P: 0.9893279
• Molar Refractivity: 102.1325 cm^3
• Polarizability: 39.61173 Å^3
• Polar Surface Area: 142.03 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds