6-chloro-4-methyl-2-oxo-2H-chromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-phenylpropanoate

• ChemBase ID: 196783
• Molecular Formular: C27H22ClNO6
• Molecular Mass: 491.91968
• Monoisotopic Mass: 491.11356511
• SMILES: c12c(c(cc(=O)o1)C)cc(c(c2)OC(=O)[C@@H](NC(=O)OCc1ccccc1)Cc1ccccc1)Cl
• Canonical SMILES: O=C(N[C@H](C(=O)Oc1cc2oc(=O)cc(c2cc1Cl)C)Cc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C27H22ClNO6/c1-17-12-25(30)34-23-15-24(21(28)14-20(17)23)35-26(31)22(13-18-8-4-2-5-9-18)29-27(32)33-16-19-10-6-3-7-11-19/h2-12,14-15,22H,13,16H2,1H3,(H,29,32)/t22-/m0/s1
• InChIKey: IYFVMRWKGQMTJZ-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-4-methyl-2-oxo-2H-chromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-phenylpropanoate
• IUPAC Traditional name: 6-chloro-4-methyl-2-oxochromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-phenylpropanoate

Database IDs

• PubChem SID: 164252693
• PubChem CID: 1749597

CALCULATED PROPERTIES

• Acid pKa: 12.403381
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.7576313
• LogD (pH = 7.4): 5.7576275
• Log P: 5.7576313
• Molar Refractivity: 129.9204 cm^3
• Polarizability: 50.485897 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: L-isomer
• Classification: Derivatives & analogs of Natural Compounds