2-oxo-2H-chromen-7-yl 2-{[(benzyloxy)carbonyl]amino}pentanoate

• ChemBase ID: 196148
• Molecular Formular: C22H21NO6
• Molecular Mass: 395.40524
• Monoisotopic Mass: 395.1368874
• SMILES: o1c2cc(OC(=O)C(NC(=O)OCc3ccccc3)CCC)ccc2ccc1=O
• Canonical SMILES: CCCC(C(=O)Oc1ccc2c(c1)oc(=O)cc2)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C22H21NO6/c1-2-6-18(23-22(26)27-14-15-7-4-3-5-8-15)21(25)28-17-11-9-16-10-12-20(24)29-19(16)13-17/h3-5,7-13,18H,2,6,14H2,1H3,(H,23,26)
• InChIKey: QHTBQUSZUMRWDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-2H-chromen-7-yl 2-{[(benzyloxy)carbonyl]amino}pentanoate
• IUPAC Traditional name: 2-oxochromen-7-yl 2-{[(benzyloxy)carbonyl]amino}pentanoate

Database IDs

• PubChem SID: 164252058
• PubChem CID: 3831316

CALCULATED PROPERTIES

• Acid pKa: 12.927381
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.164957
• LogD (pH = 7.4): 4.1649556
• Log P: 4.164957
• Molar Refractivity: 105.3396 cm^3
• Polarizability: 40.8485 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds