3-[(2R)-3-phenyl-2-(3-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)propanamido]propanoic acid

• ChemBase ID: 215132
• Molecular Formular: C30H32N2O7
• Molecular Mass: 532.58428
• Monoisotopic Mass: 532.22095137
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N[C@@H](C(=O)NCCC(=O)O)Cc1ccccc1)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: O=C(N[C@@H](C(=O)NCCC(=O)O)Cc1ccccc1)CCc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C
• InChI: InChI=1S/C30H32N2O7/c1-16-19(4)38-27-18(3)28-23(15-22(16)27)17(2)21(30(37)39-28)10-11-25(33)32-24(14-20-8-6-5-7-9-20)29(36)31-13-12-26(34)35/h5-9,15,24H,10-14H2,1-4H3,(H,31,36)(H,32,33)(H,34,35)/t24-/m1/s1
• InChIKey: AMKYIRIOEMTPFI-XMMPIXPASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2R)-3-phenyl-2-(3-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)propanamido]propanoic acid
• IUPAC Traditional name: 3-[(2R)-3-phenyl-2-(3-{2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamido)propanamido]propanoic acid

Database IDs

• PubChem SID: 164271042
• PubChem CID: 16405767

CALCULATED PROPERTIES

• Acid pKa: 4.155172
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.323062
• LogD (pH = 7.4): 0.620806
• Log P: 3.6842647
• Molar Refractivity: 144.5476 cm^3
• Polarizability: 56.31847 Å^3
• Polar Surface Area: 134.94 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds