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

• ChemBase ID: 201953
• Molecular Formular: C25H30N2O7
• Molecular Mass: 470.5149
• Monoisotopic Mass: 470.20530131
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C)NCC(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C25H30N2O7/c1-11(2)21(24(30)31)27-20(29)10-26-19(28)8-7-16-13(4)18-9-17-12(3)15(6)33-22(17)14(5)23(18)34-25(16)32/h9,11,21H,7-8,10H2,1-6H3,(H,26,28)(H,27,29)(H,30,31)/t21-/m0/s1
• InChIKey: NVWSIJWIACYFQG-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257863
• PubChem CID: 1762618

CALCULATED PROPERTIES

• Acid pKa: 3.9121306
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.0844117
• LogD (pH = 7.4): -0.5288653
• Log P: 2.6784208
• Molar Refractivity: 124.2248 cm^3
• Polarizability: 48.5959 Å^3
• Polar Surface Area: 134.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds