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

• ChemBase ID: 198450
• Molecular Formular: C27H27NO6S
• Molecular Mass: 493.57138
• Monoisotopic Mass: 493.15590859
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)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)oc(c1C)C
• InChI: InChI=1S/C27H27NO6S/c1-15-17(3)33-23-12-24-21(11-20(15)23)16(2)19(27(32)34-24)9-10-25(29)28-22(26(30)31)14-35-13-18-7-5-4-6-8-18/h4-8,11-12,22H,9-10,13-14H2,1-3H3,(H,28,29)(H,30,31)/t22-/m0/s1
• InChIKey: RSUWPHODJFWREH-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254360
• PubChem CID: 1802409

CALCULATED PROPERTIES

• Acid pKa: 3.5755274
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.52007
• LogD (pH = 7.4): 1.0876144
• Log P: 4.4390435
• Molar Refractivity: 134.4236 cm^3
• Polarizability: 52.710983 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