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

• ChemBase ID: 205287
• Molecular Formular: C21H26N2O7
• Molecular Mass: 418.44034
• Monoisotopic Mass: 418.17400118
• SMILES: c1(c2c(oc(=O)c1)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)cc(=O)o2)C
• InChI: InChI=1S/C21H26N2O7/c1-5-12(3)20(21(27)28)23-16(24)9-22-17(25)10-29-14-6-11(2)7-15-19(14)13(4)8-18(26)30-15/h6-8,12,20H,5,9-10H2,1-4H3,(H,22,25)(H,23,24)(H,27,28)/t12-,20-/m0/s1
• InChIKey: GBQJOVPYTAIKPU-YUNKPMOVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261197
• PubChem CID: 1772575

CALCULATED PROPERTIES

• Acid pKa: 3.6736195
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.21754107
• LogD (pH = 7.4): -1.7091659
• Log P: 1.6067493
• Molar Refractivity: 107.1171 cm^3
• Polarizability: 41.43614 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