methyl (2S)-2-(3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}propanamido)-4-(methylsulfanyl)butanoate

• ChemBase ID: 224669
• Molecular Formular: C23H29NO6S
• Molecular Mass: 447.54446
• Monoisotopic Mass: 447.17155865
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CCC(=O)N[C@H](C(=O)OC)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)OC)NC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OCC(=C)C
• InChI: InChI=1S/C23H29NO6S/c1-14(2)13-29-16-6-7-17-15(3)18(22(26)30-20(17)12-16)8-9-21(25)24-19(10-11-31-5)23(27)28-4/h6-7,12,19H,1,8-11,13H2,2-5H3,(H,24,25)/t19-/m0/s1
• InChIKey: PTLARULYRFCPPR-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-(3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}propanamido)-4-(methylsulfanyl)butanoate
• IUPAC Traditional name: methyl (2S)-2-(3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}propanamido)-4-(methylsulfanyl)butanoate

Database IDs

• PubChem SID: 164280579
• PubChem CID: 52905188

CALCULATED PROPERTIES

• Acid pKa: 11.9977665
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.124943
• LogD (pH = 7.4): 3.1249337
• Log P: 3.1249435
• Molar Refractivity: 120.1182 cm^3
• Polarizability: 46.9716 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds