(2S)-3-methyl-2-{[3-(2-oxo-2H-chromen-3-yl)phenyl]formamido}pentanoic acid

• ChemBase ID: 211476
• Molecular Formular: C22H21NO5
• Molecular Mass: 379.40584
• Monoisotopic Mass: 379.14197278
• SMILES: c1(c(=O)oc2c(c1)cccc2)c1cc(C(=O)N[C@H](C(=O)O)C(CC)C)ccc1
• Canonical SMILES: CCC([C@@H](C(=O)O)NC(=O)c1cccc(c1)c1cc2ccccc2oc1=O)C
• InChI: InChI=1S/C22H21NO5/c1-3-13(2)19(21(25)26)23-20(24)16-9-6-8-14(11-16)17-12-15-7-4-5-10-18(15)28-22(17)27/h4-13,19H,3H2,1-2H3,(H,23,24)(H,25,26)/t13?,19-/m0/s1
• InChIKey: JJIYXVXBBVJWCK-YFKXAPIDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-methyl-2-{[3-(2-oxo-2H-chromen-3-yl)phenyl]formamido}pentanoic acid
• IUPAC Traditional name: (2S)-3-methyl-2-{[3-(2-oxochromen-3-yl)phenyl]formamido}pentanoic acid

Database IDs

• PubChem SID: 164267386
• PubChem CID: 16403890

CALCULATED PROPERTIES

• Acid pKa: 3.4509647
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8657314
• LogD (pH = 7.4): 0.5150936
• Log P: 3.904575
• Molar Refractivity: 104.1509 cm^3
• Polarizability: 39.760136 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds