2-(3-{3-tert-butyl-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)acetic acid

• ChemBase ID: 205678
• Molecular Formular: C22H25NO6
• Molecular Mass: 399.437
• Monoisotopic Mass: 399.16818753
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NCC(=O)O)C)cc1c(c2C)occ1C(C)(C)C
• Canonical SMILES: O=C(NCC(=O)O)CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C(C)(C)C
• InChI: InChI=1S/C22H25NO6/c1-11-13(6-7-17(24)23-9-18(25)26)21(27)29-20-12(2)19-15(8-14(11)20)16(10-28-19)22(3,4)5/h8,10H,6-7,9H2,1-5H3,(H,23,24)(H,25,26)
• InChIKey: ANAJGKMJXNABLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{3-tert-butyl-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)acetic acid
• IUPAC Traditional name: (3-{3-tert-butyl-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamido)acetic acid

Database IDs

• PubChem SID: 164261588
• PubChem CID: 1774549

CALCULATED PROPERTIES

• Acid pKa: 3.3253047
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0006851
• LogD (pH = 7.4): -0.261103
• Log P: 3.159518
• Molar Refractivity: 106.4068 cm^3
• Polarizability: 41.912872 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds