(2S)-2-{2-[(4-butyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}-3-methylbutanoic acid

• ChemBase ID: 201736
• Molecular Formular: C22H29NO6
• Molecular Mass: 403.46876
• Monoisotopic Mass: 403.19948765
• SMILES: c12c(c(cc(=O)o2)CCCC)ccc(c1C)OC(C(=O)N[C@H](C(=O)O)C(C)C)C
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2C)OC(C(=O)N[C@H](C(=O)O)C(C)C)C
• InChI: InChI=1S/C22H29NO6/c1-6-7-8-15-11-18(24)29-20-13(4)17(10-9-16(15)20)28-14(5)21(25)23-19(12(2)3)22(26)27/h9-12,14,19H,6-8H2,1-5H3,(H,23,25)(H,26,27)/t14?,19-/m0/s1
• InChIKey: WUXNPQVTAAWSGM-PKDNWHCCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{2-[(4-butyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}-3-methylbutanoic acid
• IUPAC Traditional name: (2S)-2-{2-[(4-butyl-8-methyl-2-oxochromen-7-yl)oxy]propanamido}-3-methylbutanoic acid

Database IDs

• PubChem SID: 164257646
• PubChem CID: 16399916

CALCULATED PROPERTIES

• Acid pKa: 3.5375774
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.214414
• LogD (pH = 7.4): 0.806114
• Log P: 4.1699343
• Molar Refractivity: 108.0095 cm^3
• Polarizability: 41.99562 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds