2-{2-[(2S)-2-[2-({6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetamido]propanamido]acetamido}acetic acid

• ChemBase ID: 198445
• Molecular Formular: C22H25N3O8
• Molecular Mass: 459.4492
• Monoisotopic Mass: 459.16416478
• SMILES: c1(=O)c2c(c3c(o1)cc(OCC(=O)N[C@H](C(=O)NCC(=O)NCC(=O)O)C)cc3)CCCC2
• Canonical SMILES: O=C(N[C@H](C(=O)NCC(=O)NCC(=O)O)C)COc1ccc2c(c1)oc(=O)c1c2CCCC1
• InChI: InChI=1S/C22H25N3O8/c1-12(21(30)24-9-18(26)23-10-20(28)29)25-19(27)11-32-13-6-7-15-14-4-2-3-5-16(14)22(31)33-17(15)8-13/h6-8,12H,2-5,9-11H2,1H3,(H,23,26)(H,24,30)(H,25,27)(H,28,29)/t12-/m0/s1
• InChIKey: OHARMSHADYWKEG-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(2S)-2-[2-({6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetamido]propanamido]acetamido}acetic acid
• IUPAC Traditional name: {2-[(2S)-2-[2-({6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetamido]propanamido]acetamido}acetic acid

Database IDs

• PubChem SID: 164254355
• PubChem CID: 6353650

CALCULATED PROPERTIES

• Acid pKa: 3.739627
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -2.2835782
• LogD (pH = 7.4): -3.8121552
• Log P: -0.5230573
• Molar Refractivity: 113.0397 cm^3
• Polarizability: 43.917595 Å^3
• Polar Surface Area: 160.13 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds