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

• ChemBase ID: 206050
• Molecular Formular: C30H32N2O7
• Molecular Mass: 532.58428
• Monoisotopic Mass: 532.22095137
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C)C)cc1c(oc(c1c1ccccc1)C)c2C
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1c1ccccc1)C)NCC(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C30H32N2O7/c1-15(2)26(29(35)36)32-24(34)14-31-23(33)12-11-20-16(3)21-13-22-25(19-9-7-6-8-10-19)18(5)38-28(22)17(4)27(21)39-30(20)37/h6-10,13,15,26H,11-12,14H2,1-5H3,(H,31,33)(H,32,34)(H,35,36)/t26-/m0/s1
• InChIKey: ROAWMHADRQJISU-SANMLTNESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-methyl-2-[2-(3-{2,5,9-trimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}propanamido)acetamido]butanoic acid
• IUPAC Traditional name: (2S)-3-methyl-2-[2-(3-{2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}propanamido)acetamido]butanoic acid

Database IDs

• PubChem SID: 164261960
• PubChem CID: 1806587

CALCULATED PROPERTIES

• Acid pKa: 3.9121304
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.2182157
• LogD (pH = 7.4): 0.60493946
• Log P: 3.8122246
• Molar Refractivity: 144.3198 cm^3
• Polarizability: 57.734734 Å^3
• Polar Surface Area: 134.94 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds