(2S)-2-[(2S)-2-(3-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)propanamido]propanoic acid

• ChemBase ID: 202530
• Molecular Formular: C23H26N2O7
• Molecular Mass: 442.46174
• Monoisotopic Mass: 442.17400118
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C)C
• Canonical SMILES: O=C(N[C@H](C(=O)N[C@H](C(=O)O)C)C)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C23H26N2O7/c1-10-14(5)31-18-9-19-17(8-16(10)18)11(2)15(23(30)32-19)6-7-20(26)24-12(3)21(27)25-13(4)22(28)29/h8-9,12-13H,6-7H2,1-5H3,(H,24,26)(H,25,27)(H,28,29)/t12-,13-/m0/s1
• InChIKey: IDWOUQWBYRONHF-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258440
• PubChem CID: 6851223

CALCULATED PROPERTIES

• Acid pKa: 3.8446476
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.18717518
• LogD (pH = 7.4): -1.3950484
• Log P: 1.8462684
• Molar Refractivity: 114.6819 cm^3
• Polarizability: 45.001743 Å^3
• Polar Surface Area: 134.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds