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

• ChemBase ID: 206088
• Molecular Formular: C29H31NO6S
• Molecular Mass: 521.62454
• Monoisotopic Mass: 521.18720872
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)C(C)(C)C)c2)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(C)(C)C
• InChI: InChI=1S/C29H31NO6S/c1-17-19(10-11-26(31)30-23(27(32)33)16-37-15-18-8-6-5-7-9-18)28(34)36-25-13-24-21(12-20(17)25)22(14-35-24)29(2,3)4/h5-9,12-14,23H,10-11,15-16H2,1-4H3,(H,30,31)(H,32,33)/t23-/m0/s1
• InChIKey: DPEYMOMXFLJSAB-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261998
• PubChem CID: 1806738

CALCULATED PROPERTIES

• Acid pKa: 3.574584
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.3512347
• LogD (pH = 7.4): 1.9193712
• Log P: 5.271117
• Molar Refractivity: 142.8986 cm^3
• Polarizability: 56.467796 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds