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

• ChemBase ID: 195854
• Molecular Formular: C20H25NO6S
• Molecular Mass: 407.4806
• Monoisotopic Mass: 407.14025853
• SMILES: c12c(c(cc(=O)o2)CC)ccc(c1C)OC(C(=O)N[C@H](C(=O)O)CCSC)C
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)C(Oc1ccc2c(c1C)oc(=O)cc2CC)C
• InChI: InChI=1S/C20H25NO6S/c1-5-13-10-17(22)27-18-11(2)16(7-6-14(13)18)26-12(3)19(23)21-15(20(24)25)8-9-28-4/h6-7,10,12,15H,5,8-9H2,1-4H3,(H,21,23)(H,24,25)/t12?,15-/m0/s1
• InChIKey: ZHUNDGFEUMJLEA-CVRLYYSRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{2-[(4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: (2S)-2-{2-[(4-ethyl-8-methyl-2-oxochromen-7-yl)oxy]propanamido}-4-(methylsulfanyl)butanoic acid

Database IDs

• PubChem SID: 164251764
• PubChem CID: 16398670

CALCULATED PROPERTIES

• Log P: 3.04473
• Molar Refractivity: 106.9006 cm^3
• Polarizability: 41.39376 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 3.525976
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0780419
• LogD (pH = 7.4): -0.32273504

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds