methyl (2S)-2-[3-(7-methoxy-4-methyl-2-oxo-2H-chromen-6-yl)propanamido]-4-(methylsulfanyl)butanoate

• ChemBase ID: 225254
• Molecular Formular: C20H25NO6S
• Molecular Mass: 407.4806
• Monoisotopic Mass: 407.14025853
• SMILES: c12c(c(cc(=O)o1)C)cc(c(c2)OC)CCC(=O)N[C@H](C(=O)OC)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)OC)NC(=O)CCc1cc2c(C)cc(=O)oc2cc1OC
• InChI: InChI=1S/C20H25NO6S/c1-12-9-19(23)27-17-11-16(25-2)13(10-14(12)17)5-6-18(22)21-15(7-8-28-4)20(24)26-3/h9-11,15H,5-8H2,1-4H3,(H,21,22)/t15-/m0/s1
• InChIKey: JRYJJDLCKHBXGW-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-[3-(7-methoxy-4-methyl-2-oxo-2H-chromen-6-yl)propanamido]-4-(methylsulfanyl)butanoate
• IUPAC Traditional name: methyl (2S)-2-[3-(7-methoxy-4-methyl-2-oxochromen-6-yl)propanamido]-4-(methylsulfanyl)butanoate

Database IDs

• PubChem SID: 164281164
• PubChem CID: 56723792

CALCULATED PROPERTIES

• Acid pKa: 12.08169
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.268203
• LogD (pH = 7.4): 2.2681954
• Log P: 2.2682033
• Molar Refractivity: 107.3576 cm^3
• Polarizability: 41.710148 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds