(2S)-2-{2-[(4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}-4-methylpentanoic acid

• ChemBase ID: 198051
• Molecular Formular: C21H27NO6
• Molecular Mass: 389.44218
• Monoisotopic Mass: 389.18383759
• SMILES: c12c(c(cc(=O)o2)CC)ccc(c1C)OC(C(=O)N[C@H](C(=O)O)CC(C)C)C
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2C)OC(C(=O)N[C@H](C(=O)O)CC(C)C)C
• InChI: InChI=1S/C21H27NO6/c1-6-14-10-18(23)28-19-12(4)17(8-7-15(14)19)27-13(5)20(24)22-16(21(25)26)9-11(2)3/h7-8,10-11,13,16H,6,9H2,1-5H3,(H,22,24)(H,25,26)/t13?,16-/m0/s1
• InChIKey: VREHEELJZXHYGF-VYIIXAMBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{2-[(4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}-4-methylpentanoic acid
• IUPAC Traditional name: (2S)-2-{2-[(4-ethyl-8-methyl-2-oxochromen-7-yl)oxy]propanamido}-4-methylpentanoic acid

Database IDs

• PubChem SID: 164253961
• PubChem CID: 16399089

CALCULATED PROPERTIES

• Acid pKa: 3.611485
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7631344
• LogD (pH = 7.4): 0.30841392
• Log P: 3.6474118
• Molar Refractivity: 103.4855 cm^3
• Polarizability: 40.161594 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds