6-butyl-3-(2-methyl-1,3-thiazol-4-yl)-4-oxo-4H-chromen-7-yl (2R)-2-amino-3-methylpentanoate dihydrochloride

• ChemBase ID: 181030
• Molecular Formular: C23H30Cl2N2O4S
• Molecular Mass: 501.4663
• Monoisotopic Mass: 500.13033381
• SMILES: c1(c2nc(sc2)C)c(=O)c2c(oc1)cc(OC(=O)[C@H](N)C(CC)C)c(c2)CCCC.Cl.Cl
• Canonical SMILES: CCCCc1cc2c(cc1OC(=O)[C@@H](C(CC)C)N)occ(c2=O)c1csc(n1)C.Cl.Cl
• InChI: InChI=1S/C23H28N2O4S.2ClH/c1-5-7-8-15-9-16-20(10-19(15)29-23(27)21(24)13(3)6-2)28-11-17(22(16)26)18-12-30-14(4)25-18;;/h9-13,21H,5-8,24H2,1-4H3;2*1H/t13?,21-;;/m1../s1
• InChIKey: MJHBXRONNRBUKB-AEONEEEGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-butyl-3-(2-methyl-1,3-thiazol-4-yl)-4-oxo-4H-chromen-7-yl (2R)-2-amino-3-methylpentanoate dihydrochloride
• IUPAC Traditional name: 6-butyl-3-(2-methyl-1,3-thiazol-4-yl)-4-oxochromen-7-yl (2R)-2-amino-3-methylpentanoate dihydrochloride

Database IDs

• PubChem SID: 164236940
• PubChem CID: 52993150

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.3341749
• LogD (pH = 7.4): 4.7575808
• Log P: 4.9363627
• Molar Refractivity: 116.4441 cm^3
• Polarizability: 45.430187 Å^3
• Polar Surface Area: 91.51 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: 2 HCl
• Classification: Derivatives & analogs of Natural Compounds