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

• ChemBase ID: 200694
• Molecular Formular: C23H31NO6
• Molecular Mass: 417.49534
• Monoisotopic Mass: 417.21513772
• SMILES: c12c(c(cc(=O)o2)CCCC)ccc(c1C)OC(C(=O)N[C@H](C(=O)O)[C@H](CC)C)C
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2C)OC(C(=O)N[C@@H]([C@H](CC)C)C(=O)O)C
• InChI: InChI=1S/C23H31NO6/c1-6-8-9-16-12-19(25)30-21-14(4)18(11-10-17(16)21)29-15(5)22(26)24-20(23(27)28)13(3)7-2/h10-13,15,20H,6-9H2,1-5H3,(H,24,26)(H,27,28)/t13-,15?,20-/m0/s1
• InChIKey: DJTNPIMWQHAAEA-UKEAJUSLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256604
• PubChem CID: 16399694

CALCULATED PROPERTIES

• Acid pKa: 3.6076818
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.7265556
• LogD (pH = 7.4): 1.2741584
• Log P: 4.614503
• Molar Refractivity: 112.6105 cm^3
• Polarizability: 43.830585 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds