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

• ChemBase ID: 205664
• Molecular Formular: C27H27NO6S
• Molecular Mass: 493.57138
• Monoisotopic Mass: 493.15590859
• SMILES: c12c(c(oc1cc1c(c(c(c(=O)o1)CCC(=O)N[C@H](C(=O)O)CCSC)C)c2)C)c1ccccc1
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1c1ccccc1)C
• InChI: InChI=1S/C27H27NO6S/c1-15-18(9-10-24(29)28-21(26(30)31)11-12-35-3)27(32)34-22-14-23-20(13-19(15)22)25(16(2)33-23)17-7-5-4-6-8-17/h4-8,13-14,21H,9-12H2,1-3H3,(H,28,29)(H,30,31)/t21-/m0/s1
• InChIKey: PPYMUWMCQJLJJM-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261574
• PubChem CID: 1774488

CALCULATED PROPERTIES

• Acid pKa: 3.5005264
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1768131
• LogD (pH = 7.4): 0.79278004
• Log P: 4.16802
• Molar Refractivity: 134.5682 cm^3
• Polarizability: 54.137592 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds