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

• ChemBase ID: 199368
• Molecular Formular: C22H29NO6
• Molecular Mass: 403.46876
• Monoisotopic Mass: 403.19948765
• SMILES: c12c(c(cc(=O)o2)CCC)ccc(c1C)OC(C(=O)N[C@H](C(=O)O)CC(C)C)C
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2C)OC(C(=O)N[C@H](C(=O)O)CC(C)C)C
• InChI: InChI=1S/C22H29NO6/c1-6-7-15-11-19(24)29-20-13(4)18(9-8-16(15)20)28-14(5)21(25)23-17(22(26)27)10-12(2)3/h8-9,11-12,14,17H,6-7,10H2,1-5H3,(H,23,25)(H,26,27)/t14?,17-/m0/s1
• InChIKey: YNEXZIKRUMLSIL-JRZJBTRGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255278
• PubChem CID: 16399389

CALCULATED PROPERTIES

• Acid pKa: 3.6113837
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.2076051
• LogD (pH = 7.4): 0.7529466
• Log P: 4.0919805
• Molar Refractivity: 108.0865 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