4,7-dimethyl-2-oxo-2H-chromen-5-yl (2S,3R)-2-{[(tert-butoxy)carbonyl]amino}-3-methylpentanoate

• ChemBase ID: 196453
• Molecular Formular: C22H29NO6
• Molecular Mass: 403.46876
• Monoisotopic Mass: 403.19948765
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](CC)C)C)C
• Canonical SMILES: CC[C@H]([C@@H](C(=O)Oc1cc(C)cc2c1c(C)cc(=O)o2)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C22H29NO6/c1-8-13(3)19(23-21(26)29-22(5,6)7)20(25)28-16-10-12(2)9-15-18(16)14(4)11-17(24)27-15/h9-11,13,19H,8H2,1-7H3,(H,23,26)/t13-,19+/m1/s1
• InChIKey: YLHIWFBLXCXGPG-YJYMSZOUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,7-dimethyl-2-oxo-2H-chromen-5-yl (2S,3R)-2-{[(tert-butoxy)carbonyl]amino}-3-methylpentanoate
• IUPAC Traditional name: 4,7-dimethyl-2-oxochromen-5-yl (2S,3R)-2-[(tert-butoxycarbonyl)amino]-3-methylpentanoate

Database IDs

• PubChem SID: 164252363
• PubChem CID: 1800908

CALCULATED PROPERTIES

• Acid pKa: 13.134018
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.672232
• LogD (pH = 7.4): 4.6722317
• Log P: 4.672232
• Molar Refractivity: 108.3274 cm^3
• Polarizability: 42.238056 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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