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

• ChemBase ID: 203345
• Molecular Formular: C21H26N2O7
• Molecular Mass: 418.44034
• Monoisotopic Mass: 418.17400118
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)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)ccc(c2C)O)C
• InChI: InChI=1S/C21H26N2O7/c1-5-10(2)18(20(27)28)23-17(26)9-22-16(25)8-14-11(3)13-6-7-15(24)12(4)19(13)30-21(14)29/h6-7,10,18,24H,5,8-9H2,1-4H3,(H,22,25)(H,23,26)(H,27,28)/t10-,18+/m1/s1
• InChIKey: AWWHCQCUTCGLFI-MGNBDDOMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259255
• PubChem CID: 6351825

CALCULATED PROPERTIES

• Acid pKa: 3.8737724
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.12905191
• LogD (pH = 7.4): -1.7859586
• Log P: 1.5027493
• Molar Refractivity: 107.1737 cm^3
• Polarizability: 41.36791 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