4-[(2R)-3-(4-hydroxyphenyl)-2-(2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)propanamido]butanoic acid

• ChemBase ID: 215400
• Molecular Formular: C29H30N2O8
• Molecular Mass: 534.5571
• Monoisotopic Mass: 534.20021593
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N[C@@H](C(=O)NCCCC(=O)O)Cc1ccc(cc1)O)C)cc1c(c2C)occ1C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C)N[C@@H](C(=O)NCCCC(=O)O)Cc1ccc(cc1)O
• InChI: InChI=1S/C29H30N2O8/c1-15-14-38-26-17(3)27-21(12-20(15)26)16(2)22(29(37)39-27)13-24(33)31-23(11-18-6-8-19(32)9-7-18)28(36)30-10-4-5-25(34)35/h6-9,12,14,23,32H,4-5,10-11,13H2,1-3H3,(H,30,36)(H,31,33)(H,34,35)/t23-/m1/s1
• InChIKey: VLDSZQATVSWODG-HSZRJFAPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2R)-3-(4-hydroxyphenyl)-2-(2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)propanamido]butanoic acid
• IUPAC Traditional name: 4-[(2R)-3-(4-hydroxyphenyl)-2-(2-{3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamido)propanamido]butanoic acid

Database IDs

• PubChem SID: 164271310
• PubChem CID: 16405998

CALCULATED PROPERTIES

• Acid pKa: 4.0549912
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 1.5684267
• LogD (pH = 7.4): -0.104843885
• Log P: 3.0252306
• Molar Refractivity: 141.5328 cm^3
• Polarizability: 55.18418 Å^3
• Polar Surface Area: 155.17 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds