(2R)-3-(benzylsulfanyl)-2-[2-({6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetamido]propanoic acid

• ChemBase ID: 205896
• Molecular Formular: C25H25NO6S
• Molecular Mass: 467.5341
• Monoisotopic Mass: 467.14025853
• SMILES: c1(=O)c2c(c3c(o1)cc(OCC(=O)N[C@H](C(=O)O)CSCc1ccccc1)cc3)CCCC2
• Canonical SMILES: O=C(N[C@H](C(=O)O)CSCc1ccccc1)COc1ccc2c(c1)oc(=O)c1c2CCCC1
• InChI: InChI=1S/C25H25NO6S/c27-23(26-21(24(28)29)15-33-14-16-6-2-1-3-7-16)13-31-17-10-11-19-18-8-4-5-9-20(18)25(30)32-22(19)12-17/h1-3,6-7,10-12,21H,4-5,8-9,13-15H2,(H,26,27)(H,28,29)/t21-/m0/s1
• InChIKey: OBGNKEOKPJWHCR-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3-(benzylsulfanyl)-2-[2-({6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetamido]propanoic acid
• IUPAC Traditional name: (2R)-3-(benzylsulfanyl)-2-[2-({6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetamido]propanoic acid

Database IDs

• PubChem SID: 164261806
• PubChem CID: 1775284

CALCULATED PROPERTIES

• Acid pKa: 3.439816
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6943123
• LogD (pH = 7.4): 0.35126093
• Log P: 3.7437656
• Molar Refractivity: 124.4718 cm^3
• Polarizability: 48.462105 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds