6-chloro-2-oxo-4-phenyl-2H-chromen-7-yl (2S,3R)-2-{[(tert-butoxy)carbonyl]amino}-3-methylpentanoate

• ChemBase ID: 195463
• Molecular Formular: C26H28ClNO6
• Molecular Mass: 485.95662
• Monoisotopic Mass: 485.1605153
• SMILES: c1(c2c(oc(=O)c1)cc(OC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](CC)C)c(c2)Cl)c1ccccc1
• Canonical SMILES: CC[C@H]([C@@H](C(=O)Oc1cc2oc(=O)cc(c2cc1Cl)c1ccccc1)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C26H28ClNO6/c1-6-15(2)23(28-25(31)34-26(3,4)5)24(30)33-21-14-20-18(12-19(21)27)17(13-22(29)32-20)16-10-8-7-9-11-16/h7-15,23H,6H2,1-5H3,(H,28,31)/t15-,23+/m1/s1
• InChIKey: KHUGBWSUECKNKS-CMJOXMDJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-oxo-4-phenyl-2H-chromen-7-yl (2S,3R)-2-{[(tert-butoxy)carbonyl]amino}-3-methylpentanoate
• IUPAC Traditional name: 6-chloro-2-oxo-4-phenylchromen-7-yl (2S,3R)-2-[(tert-butoxycarbonyl)amino]-3-methylpentanoate

Database IDs

• PubChem SID: 164251373
• PubChem CID: 1749027

CALCULATED PROPERTIES

• Acid pKa: 12.297365
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.8966594
• LogD (pH = 7.4): 5.8966546
• Log P: 5.8966594
• Molar Refractivity: 137.3617 cm^3
• Polarizability: 50.104794 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