methyl 2-{6-[(2R)-2-{[(benzyloxy)carbonyl]amino}-3-methoxy-3-oxopropyl]-3,4-dihydro-2H-1,3-benzoxazin-3-yl}-3-methylbutanoate

• ChemBase ID: 183385
• Molecular Formular: C26H32N2O7
• Molecular Mass: 484.54148
• Monoisotopic Mass: 484.22095137
• SMILES: N1(Cc2c(OC1)ccc(c2)C[C@@H](NC(=O)OCc1ccccc1)C(=O)OC)C(C(=O)OC)C(C)C
• Canonical SMILES: COC(=O)[C@@H](Cc1ccc2c(c1)CN(CO2)C(C(=O)OC)C(C)C)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C26H32N2O7/c1-17(2)23(25(30)33-4)28-14-20-12-19(10-11-22(20)35-16-28)13-21(24(29)32-3)27-26(31)34-15-18-8-6-5-7-9-18/h5-12,17,21,23H,13-16H2,1-4H3,(H,27,31)/t21-,23?/m1/s1
• InChIKey: ONVOONUWQNDRTA-FKHAVUOCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{6-[(2R)-2-{[(benzyloxy)carbonyl]amino}-3-methoxy-3-oxopropyl]-3,4-dihydro-2H-1,3-benzoxazin-3-yl}-3-methylbutanoate
• IUPAC Traditional name: methyl 2-{6-[(2R)-2-{[(benzyloxy)carbonyl]amino}-3-methoxy-3-oxopropyl]-2,4-dihydro-1,3-benzoxazin-3-yl}-3-methylbutanoate

Database IDs

• PubChem SID: 164239295
• PubChem CID: 71691858

CALCULATED PROPERTIES

• Acid pKa: 12.936976
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.177691
• LogD (pH = 7.4): 4.188419
• Log P: 4.188558
• Molar Refractivity: 127.755 cm^3
• Polarizability: 50.632378 Å^3
• Polar Surface Area: 103.4 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers, Conformers
• Classification: Rare Derivatives of Natural Compounds