(2S,3R)-2-{2-[2-(5-hydroxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]acetamido}-3-methylpentanoic acid

• ChemBase ID: 204832
• Molecular Formular: C21H26N2O7
• Molecular Mass: 418.44034
• Monoisotopic Mass: 418.17400118
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)C)O)CC(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](CC)C)C
• Canonical SMILES: CC[C@H]([C@@H](C(=O)O)NC(=O)CNC(=O)Cc1c(=O)oc2c(c1C)c(O)cc(c2)C)C
• InChI: InChI=1S/C21H26N2O7/c1-5-11(3)19(20(27)28)23-17(26)9-22-16(25)8-13-12(4)18-14(24)6-10(2)7-15(18)30-21(13)29/h6-7,11,19,24H,5,8-9H2,1-4H3,(H,22,25)(H,23,26)(H,27,28)/t11-,19+/m1/s1
• InChIKey: VJKRTLMTBHGSHQ-WYRIXSBYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-2-{2-[2-(5-hydroxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]acetamido}-3-methylpentanoic acid
• IUPAC Traditional name: (2S,3R)-2-{2-[2-(5-hydroxy-4,7-dimethyl-2-oxochromen-3-yl)acetamido]acetamido}-3-methylpentanoic acid

Database IDs

• PubChem SID: 164260742
• PubChem CID: 6351964

CALCULATED PROPERTIES

• Acid pKa: 3.8737214
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.13118228
• LogD (pH = 7.4): -1.9123988
• Log P: 1.5027493
• Molar Refractivity: 107.1737 cm^3
• Polarizability: 41.36798 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