(2S)-2-(2-{2-[2-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]acetamido}acetamido)-3-phenylpropanoic acid

• ChemBase ID: 213413
• Molecular Formular: C26H27N3O8
• Molecular Mass: 509.50788
• Monoisotopic Mass: 509.17981484
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CC(=O)NCC(=O)NCC(=O)N[C@H](C(=O)O)Cc1ccccc1
• Canonical SMILES: O=C(NCC(=O)N[C@H](C(=O)O)Cc1ccccc1)CNC(=O)Cc1c(=O)oc2c(c1C)ccc(c2C)O
• InChI: InChI=1S/C26H27N3O8/c1-14-17-8-9-20(30)15(2)24(17)37-26(36)18(14)11-21(31)27-12-22(32)28-13-23(33)29-19(25(34)35)10-16-6-4-3-5-7-16/h3-9,19,30H,10-13H2,1-2H3,(H,27,31)(H,28,32)(H,29,33)(H,34,35)/t19-/m0/s1
• InChIKey: NGKWCLRIPLEXDN-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(2-{2-[2-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]acetamido}acetamido)-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-(2-{2-[2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetamido]acetamido}acetamido)-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164269323
• PubChem CID: 16405034

CALCULATED PROPERTIES

• Acid pKa: 3.8411918
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -0.9415118
• LogD (pH = 7.4): -2.5830224
• Log P: 0.72172856
• Molar Refractivity: 130.9996 cm^3
• Polarizability: 50.333817 Å^3
• Polar Surface Area: 171.13 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds