(2S)-1-[2-(3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)acetyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 215204
• Molecular Formular: C23H24N2O7
• Molecular Mass: 440.44586
• Monoisotopic Mass: 440.15835112
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)NCC(=O)N1[C@H](C(=O)O)CCC1
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C)NCC(=O)N1CCC[C@H]1C(=O)O
• InChI: InChI=1S/C23H24N2O7/c1-12-11-31-18-9-19-16(8-15(12)18)13(2)14(23(30)32-19)5-6-20(26)24-10-21(27)25-7-3-4-17(25)22(28)29/h8-9,11,17H,3-7,10H2,1-2H3,(H,24,26)(H,28,29)/t17-/m0/s1
• InChIKey: MPCGIHQPUQIUSK-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[2-(3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)acetyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-[2-(3-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamido)acetyl]pyrrolidine-2-carboxylic acid

Database IDs

• PubChem SID: 164271114
• PubChem CID: 16405826

CALCULATED PROPERTIES

• Acid pKa: 3.7754247
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.37533098
• LogD (pH = 7.4): -1.9228935
• Log P: 1.3506083
• Molar Refractivity: 112.7274 cm^3
• Polarizability: 44.360767 Å^3
• Polar Surface Area: 126.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds