(2R)-3-(benzylsulfanyl)-2-(3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)propanoic acid

• ChemBase ID: 199937
• Molecular Formular: C26H25NO6S
• Molecular Mass: 479.5448
• Monoisotopic Mass: 479.14025853
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)N[C@H](C(=O)O)CSCc1ccccc1
• Canonical SMILES: O=C(N[C@H](C(=O)O)CSCc1ccccc1)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C26H25NO6S/c1-15-12-32-22-11-23-20(10-19(15)22)16(2)18(26(31)33-23)8-9-24(28)27-21(25(29)30)14-34-13-17-6-4-3-5-7-17/h3-7,10-12,21H,8-9,13-14H2,1-2H3,(H,27,28)(H,29,30)/t21-/m0/s1
• InChIKey: PIQYHRSIPFECTR-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3-(benzylsulfanyl)-2-(3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)propanoic acid
• IUPAC Traditional name: (2R)-3-(benzylsulfanyl)-2-(3-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamido)propanoic acid

Database IDs

• PubChem SID: 164255847
• PubChem CID: 1756711

CALCULATED PROPERTIES

• Acid pKa: 3.5752115
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3202047
• LogD (pH = 7.4): 0.8879471
• Log P: 4.2394824
• Molar Refractivity: 129.2739 cm^3
• Polarizability: 50.949005 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