(2S)-2-(2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 199419
• Molecular Formular: C20H21NO6S
• Molecular Mass: 403.44884
• Monoisotopic Mass: 403.1089584
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)N[C@H](C(=O)O)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C20H21NO6S/c1-10-9-26-16-8-17-13(6-12(10)16)11(2)14(20(25)27-17)7-18(22)21-15(19(23)24)4-5-28-3/h6,8-9,15H,4-5,7H2,1-3H3,(H,21,22)(H,23,24)/t15-/m0/s1
• InChIKey: QVQHRPAJURWGDK-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: (2S)-2-(2-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamido)-4-(methylsulfanyl)butanoic acid

Database IDs

• PubChem SID: 164255329
• PubChem CID: 1755356

CALCULATED PROPERTIES

• Acid pKa: 3.4700727
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.36965618
• LogD (pH = 7.4): -0.9940238
• Log P: 2.3900857
• Molar Refractivity: 104.7225 cm^3
• Polarizability: 41.38091 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds