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

• ChemBase ID: 205014
• Molecular Formular: C22H27NO8
• Molecular Mass: 433.45168
• Monoisotopic Mass: 433.17366683
• SMILES: c12c(c(cc(=O)o2)CCCC)ccc(c1C)OC(C(=O)N[C@H](C(=O)O)CCC(=O)O)C
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2C)OC(C(=O)N[C@H](C(=O)O)CCC(=O)O)C
• InChI: InChI=1S/C22H27NO8/c1-4-5-6-14-11-19(26)31-20-12(2)17(9-7-15(14)20)30-13(3)21(27)23-16(22(28)29)8-10-18(24)25/h7,9,11,13,16H,4-6,8,10H2,1-3H3,(H,23,27)(H,24,25)(H,28,29)/t13?,16-/m0/s1
• InChIKey: AHEAWSJEHSANGR-VYIIXAMBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260924
• PubChem CID: 16401274

CALCULATED PROPERTIES

• Acid pKa: 3.156086
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.9504037
• LogD (pH = 7.4): -3.7445743
• Log P: 2.9292881
• Molar Refractivity: 109.8043 cm^3
• Polarizability: 42.601063 Å^3
• Polar Surface Area: 139.23 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Stereoisomers
• Classification: Derivatives & analogs of Natural Compounds