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

• ChemBase ID: 206234
• Molecular Formular: C19H22N2O7
• Molecular Mass: 390.38718
• Monoisotopic Mass: 390.14270105
• SMILES: o1c2c(ccc1=O)ccc(c2)OCC(=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)COc1ccc2c(c1)oc(=O)cc2)C
• InChI: InChI=1S/C19H22N2O7/c1-3-11(2)18(19(25)26)21-15(22)9-20-16(23)10-27-13-6-4-12-5-7-17(24)28-14(12)8-13/h4-8,11,18H,3,9-10H2,1-2H3,(H,20,23)(H,21,22)(H,25,26)/t11-,18-/m0/s1
• InChIKey: KBBYQRYOSLVUEW-VOJFVSQTSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262144
• PubChem CID: 1807205

CALCULATED PROPERTIES

• Acid pKa: 3.681895
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.0223635
• LogD (pH = 7.4): -2.5187511
• Log P: 0.79393333
• Molar Refractivity: 97.7939 cm^3
• Polarizability: 37.85405 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