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

• ChemBase ID: 214906
• Molecular Formular: C29H32ClN3O8
• Molecular Mass: 586.03268
• Monoisotopic Mass: 585.18779268
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CC(=O)NCC(=O)N[C@H](C(=O)NC(C(=O)O)Cc1ccc(Cl)cc1)C(C)C
• Canonical SMILES: O=C(N[C@H](C(=O)NC(C(=O)O)Cc1ccc(cc1)Cl)C(C)C)CNC(=O)Cc1c(=O)oc2c(c1C)ccc(c2C)O
• InChI: InChI=1S/C29H32ClN3O8/c1-14(2)25(27(37)32-21(28(38)39)11-17-5-7-18(30)8-6-17)33-24(36)13-31-23(35)12-20-15(3)19-9-10-22(34)16(4)26(19)41-29(20)40/h5-10,14,21,25,34H,11-13H2,1-4H3,(H,31,35)(H,32,37)(H,33,36)(H,38,39)/t21?,25-/m0/s1
• InChIKey: PNVZYXYHNDYFGV-QBGQUKIHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270816
• PubChem CID: 16405569

CALCULATED PROPERTIES

• Acid pKa: 3.8927898
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): 1.168571
• LogD (pH = 7.4): -0.49704525
• Log P: 2.7820327
• Molar Refractivity: 149.2939 cm^3
• Polarizability: 57.742455 Å^3
• Polar Surface Area: 171.13 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds