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

• ChemBase ID: 204965
• Molecular Formular: C22H28N2O7
• Molecular Mass: 432.46692
• Monoisotopic Mass: 432.18965125
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)C)OC)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(OC)cc(c2)C)C
• InChI: InChI=1S/C22H28N2O7/c1-6-12(3)20(21(27)28)24-18(26)10-23-17(25)9-14-13(4)19-15(30-5)7-11(2)8-16(19)31-22(14)29/h7-8,12,20H,6,9-10H2,1-5H3,(H,23,25)(H,24,26)(H,27,28)/t12-,20+/m1/s1
• InChIKey: HDOJBLNQEMFBRY-ODXCJYRJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260875
• PubChem CID: 1771491

CALCULATED PROPERTIES

• Acid pKa: 3.8737922
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.017677777
• LogD (pH = 7.4): -1.5782925
• Log P: 1.6486434
• Molar Refractivity: 111.656 cm^3
• Polarizability: 43.265205 Å^3
• Polar Surface Area: 131.03 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds