(2S,3S)-3-methyl-2-(2-{2-[(3,4,7-trimethyl-2-oxo-2H-chromen-5-yl)oxy]acetamido}acetamido)pentanoic acid

• ChemBase ID: 207562
• Molecular Formular: C22H28N2O7
• Molecular Mass: 432.46692
• Monoisotopic Mass: 432.18965125
• SMILES: c1(c2c(oc(=O)c1C)cc(cc2OCC(=O)NCC(=O)N[C@H](C(=O)O)[C@H](CC)C)C)C
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)O)NC(=O)CNC(=O)COc1cc(C)cc2c1c(C)c(c(=O)o2)C)C
• InChI: InChI=1S/C22H28N2O7/c1-6-12(3)20(21(27)28)24-17(25)9-23-18(26)10-30-15-7-11(2)8-16-19(15)13(4)14(5)22(29)31-16/h7-8,12,20H,6,9-10H2,1-5H3,(H,23,26)(H,24,25)(H,27,28)/t12-,20-/m0/s1
• InChIKey: CIKMDCQKPKFRRX-YUNKPMOVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S)-3-methyl-2-(2-{2-[(3,4,7-trimethyl-2-oxo-2H-chromen-5-yl)oxy]acetamido}acetamido)pentanoic acid
• IUPAC Traditional name: (2S,3S)-3-methyl-2-(2-{2-[(3,4,7-trimethyl-2-oxochromen-5-yl)oxy]acetamido}acetamido)pentanoic acid

Database IDs

• PubChem SID: 164263472
• PubChem CID: 1780106

CALCULATED PROPERTIES

• Acid pKa: 3.6729302
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.17734362
• LogD (pH = 7.4): -1.3138825
• Log P: 2.0022998
• Molar Refractivity: 111.4742 cm^3
• Polarizability: 43.264786 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