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

• ChemBase ID: 202207
• Molecular Formular: C21H27NO6
• Molecular Mass: 389.44218
• Monoisotopic Mass: 389.18383759
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(C(=O)N[C@H](C(=O)O)CC(C)C)C)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2)OC(C(=O)N[C@H](C(=O)O)CC(C)C)C
• InChI: InChI=1S/C21H27NO6/c1-5-6-14-10-19(23)28-18-11-15(7-8-16(14)18)27-13(4)20(24)22-17(21(25)26)9-12(2)3/h7-8,10-13,17H,5-6,9H2,1-4H3,(H,22,24)(H,25,26)/t13?,17-/m0/s1
• InChIKey: KZSXEVWCVFPLEU-RUINGEJQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258117
• PubChem CID: 16400020

CALCULATED PROPERTIES

• Acid pKa: 3.4987512
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5856837
• LogD (pH = 7.4): 0.20280005
• Log P: 3.578559
• Molar Refractivity: 103.0453 cm^3
• Polarizability: 40.234177 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