(2S)-2-[3-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamido]-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 198514
• Molecular Formular: C20H25NO6S
• Molecular Mass: 407.4806
• Monoisotopic Mass: 407.14025853
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CCC(=O)N[C@H](C(=O)O)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)OC
• InChI: InChI=1S/C20H25NO6S/c1-11-13-5-7-16(26-3)12(2)18(13)27-20(25)14(11)6-8-17(22)21-15(19(23)24)9-10-28-4/h5,7,15H,6,8-10H2,1-4H3,(H,21,22)(H,23,24)/t15-/m0/s1
• InChIKey: SEMGRDPZYPQKSS-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[3-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamido]-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: (2S)-2-[3-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)propanamido]-4-(methylsulfanyl)butanoic acid

Database IDs

• PubChem SID: 164254424
• PubChem CID: 1802585

CALCULATED PROPERTIES

• Acid pKa: 3.587257
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6101807
• LogD (pH = 7.4): -0.8295948
• Log P: 2.5178597
• Molar Refractivity: 106.9456 cm^3
• Polarizability: 41.394295 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