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

• ChemBase ID: 200032
• 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)[C@H](CC)C)C)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2)OC(C(=O)N[C@@H]([C@H](CC)C)C(=O)O)C
• InChI: InChI=1S/C21H27NO6/c1-5-7-14-10-18(23)28-17-11-15(8-9-16(14)17)27-13(4)20(24)22-19(21(25)26)12(3)6-2/h8-13,19H,5-7H2,1-4H3,(H,22,24)(H,25,26)/t12-,13?,19-/m0/s1
• InChIKey: SVKUVJVFUWNETR-MHCKHEEZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S)-3-methyl-2-{2-[(2-oxo-4-propyl-2H-chromen-7-yl)oxy]propanamido}pentanoic acid
• IUPAC Traditional name: (2S,3S)-3-methyl-2-{2-[(2-oxo-4-propylchromen-7-yl)oxy]propanamido}pentanoic acid

Database IDs

• PubChem SID: 164255942
• PubChem CID: 16399543

CALCULATED PROPERTIES

• Acid pKa: 3.4950528
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6600823
• LogD (pH = 7.4): 0.27965453
• Log P: 3.6565127
• Molar Refractivity: 102.9683 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