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

• ChemBase ID: 201202
• Molecular Formular: C22H29NO6
• Molecular Mass: 403.46876
• Monoisotopic Mass: 403.19948765
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(C(=O)N[C@H](C(=O)O)[C@H](CC)C)C)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2)OC(C(=O)N[C@@H]([C@H](CC)C)C(=O)O)C
• InChI: InChI=1S/C22H29NO6/c1-5-7-8-15-11-19(24)29-18-12-16(9-10-17(15)18)28-14(4)21(25)23-20(22(26)27)13(3)6-2/h9-14,20H,5-8H2,1-4H3,(H,23,25)(H,26,27)/t13-,14?,20-/m0/s1
• InChIKey: TWXJEQAZBVNJCP-PAYXGYOQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257112
• PubChem CID: 16399803

CALCULATED PROPERTIES

• Acid pKa: 3.495049
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.1046472
• LogD (pH = 7.4): 0.72422206
• Log P: 4.1010814
• Molar Refractivity: 107.5693 cm^3
• Polarizability: 42.068462 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