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

• ChemBase ID: 199742
• Molecular Formular: C19H23NO6S
• Molecular Mass: 393.45402
• Monoisotopic Mass: 393.12460846
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CCC(=O)N[C@H](C(=O)O)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OC
• InChI: InChI=1S/C19H23NO6S/c1-11-13-5-4-12(25-2)10-16(13)26-19(24)14(11)6-7-17(21)20-15(18(22)23)8-9-27-3/h4-5,10,15H,6-9H2,1-3H3,(H,20,21)(H,22,23)/t15-/m0/s1
• InChIKey: JQVUPQGMXDODQK-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255652
• PubChem CID: 1756057

CALCULATED PROPERTIES

• Acid pKa: 3.5607312
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.07118762
• LogD (pH = 7.4): -1.3519157
• Log P: 2.0044384
• Molar Refractivity: 101.9044 cm^3
• Polarizability: 39.634506 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