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

• ChemBase ID: 205062
• Molecular Formular: C30H25NO7
• Molecular Mass: 511.522
• Monoisotopic Mass: 511.16310215
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)c1ccccc1)c2)C)CC(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1c1ccccc1)C)N[C@H](C(=O)O)Cc1ccc(cc1)O
• InChI: InChI=1S/C30H25NO7/c1-16-21-13-23-26(37-17(2)28(23)19-6-4-3-5-7-19)15-25(21)38-30(36)22(16)14-27(33)31-24(29(34)35)12-18-8-10-20(32)11-9-18/h3-11,13,15,24,32H,12,14H2,1-2H3,(H,31,33)(H,34,35)/t24-/m0/s1
• InChIKey: RDWIBPWYCBFUIO-DEOSSOPVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260972
• PubChem CID: 1771793

CALCULATED PROPERTIES

• Acid pKa: 3.3465264
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.2861247
• LogD (pH = 7.4): 1.005581
• Log P: 4.4247837
• Molar Refractivity: 139.4784 cm^3
• Polarizability: 55.749775 Å^3
• Polar Surface Area: 126.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds