(2S,3S)-3-methyl-2-(2-{2-[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}acetamido)pentanoic acid

• ChemBase ID: 206073
• Molecular Formular: C22H28N2O7
• Molecular Mass: 432.46692
• Monoisotopic Mass: 432.18965125
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=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)COc1ccc2c(c1C)oc(=O)c(c2C)C)C
• InChI: InChI=1S/C22H28N2O7/c1-6-11(2)19(21(27)28)24-17(25)9-23-18(26)10-30-16-8-7-15-12(3)13(4)22(29)31-20(15)14(16)5/h7-8,11,19H,6,9-10H2,1-5H3,(H,23,26)(H,24,25)(H,27,28)/t11-,19-/m0/s1
• InChIKey: YXFYDKGOUWOCQS-WLRWDXFRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S)-3-methyl-2-(2-{2-[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}acetamido)pentanoic acid
• IUPAC Traditional name: (2S,3S)-3-methyl-2-(2-{2-[(3,4,8-trimethyl-2-oxochromen-7-yl)oxy]acetamido}acetamido)pentanoic acid

Database IDs

• PubChem SID: 164261983
• PubChem CID: 1806667

CALCULATED PROPERTIES

• Acid pKa: 3.6938
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.19750324
• LogD (pH = 7.4): -1.3056673
• Log P: 2.0022998
• Molar Refractivity: 111.4742 cm^3
• Polarizability: 43.26472 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