[(3R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2R)-2-{[(benzyloxy)carbonyl]amino}-3-methylbutanoate

• ChemBase ID: 182620
• Molecular Formular: C19H27NO9
• Molecular Mass: 413.41898
• Monoisotopic Mass: 413.16858145
• SMILES: C1(C([C@H](C(O[C@@H]1O)COC(=O)[C@H](NC(=O)OCc1ccccc1)C(C)C)O)O)O
• Canonical SMILES: O=C(N[C@@H](C(=O)OCC1O[C@H](O)C(C([C@H]1O)O)O)C(C)C)OCc1ccccc1
• InChI: InChI=1S/C19H27NO9/c1-10(2)13(20-19(26)28-8-11-6-4-3-5-7-11)17(24)27-9-12-14(21)15(22)16(23)18(25)29-12/h3-7,10,12-16,18,21-23,25H,8-9H2,1-2H3,(H,20,26)/t12?,13-,14+,15?,16?,18+/m1/s1
• InChIKey: LROQZMHSBJQYJC-JVZCJXKGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2R)-2-{[(benzyloxy)carbonyl]amino}-3-methylbutanoate
• IUPAC Traditional name: [(3R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2R)-2-{[(benzyloxy)carbonyl]amino}-3-methylbutanoate

Database IDs

• PubChem SID: 164238530
• PubChem CID: 16395488

CALCULATED PROPERTIES

• Acid pKa: 11.291881
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): 0.20332597
• LogD (pH = 7.4): 0.20327112
• Log P: 0.20332667
• Molar Refractivity: 97.6041 cm^3
• Polarizability: 39.574913 Å^3
• Polar Surface Area: 154.78 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds