(2S)-2-{2-[3-(4-chlorophenyl)-2-[2-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]propanamido]acetamido}-3-methylbutanoic acid

• ChemBase ID: 215109
• Molecular Formular: C29H32ClN3O8
• Molecular Mass: 586.03268
• Monoisotopic Mass: 585.18779268
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CC(=O)NC(C(=O)NCC(=O)N[C@H](C(=O)O)C(C)C)Cc1ccc(Cl)cc1
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)NC(C(=O)NCC(=O)N[C@H](C(=O)O)C(C)C)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C29H32ClN3O8/c1-15(2)26(28(37)38)33-25(35)14-31-27(36)22(11-17-5-7-18(30)8-6-17)32-24(34)13-21-16(3)20-10-9-19(40-4)12-23(20)41-29(21)39/h5-10,12,15,22,26H,11,13-14H2,1-4H3,(H,31,36)(H,32,34)(H,33,35)(H,37,38)/t22?,26-/m0/s1
• InChIKey: QOZRBVYWVSZNMC-XGCAABAXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{2-[3-(4-chlorophenyl)-2-[2-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]propanamido]acetamido}-3-methylbutanoic acid
• IUPAC Traditional name: (2S)-2-{2-[3-(4-chlorophenyl)-2-[2-(7-methoxy-4-methyl-2-oxochromen-3-yl)acetamido]propanamido]acetamido}-3-methylbutanoic acid

Database IDs

• PubChem SID: 164271019
• PubChem CID: 16405747

CALCULATED PROPERTIES

• Acid pKa: 3.8271117
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 0.73849016
• LogD (pH = 7.4): -0.8352503
• Log P: 2.4145055
• Molar Refractivity: 148.735 cm^3
• Polarizability: 57.882576 Å^3
• Polar Surface Area: 160.13 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds