[(3S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl 2-{[(tert-butoxy)carbonyl]amino}acetate

• ChemBase ID: 210830
• Molecular Formular: C14H25NO9
• Molecular Mass: 351.3496
• Monoisotopic Mass: 351.15293139
• SMILES: C1(C([C@@H](C(O[C@@H]1OC)COC(=O)CNC(=O)OC(C)(C)C)O)O)O
• Canonical SMILES: CO[C@H]1OC(COC(=O)CNC(=O)OC(C)(C)C)[C@H](C(C1O)O)O
• InChI: InChI=1S/C14H25NO9/c1-14(2,3)24-13(20)15-5-8(16)22-6-7-9(17)10(18)11(19)12(21-4)23-7/h7,9-12,17-19H,5-6H2,1-4H3,(H,15,20)/t7?,9-,10?,11?,12+/m1/s1
• InChIKey: NWZJNQQHMPANAH-MEEACQGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl 2-{[(tert-butoxy)carbonyl]amino}acetate
• IUPAC Traditional name: [(3S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl 2-[(tert-butoxycarbonyl)amino]acetate

Database IDs

• PubChem SID: 164266740
• PubChem CID: 16403510

CALCULATED PROPERTIES

• Acid pKa: 12.170217
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -1.2803198
• LogD (pH = 7.4): -1.2803271
• Log P: -1.2803198
• Molar Refractivity: 78.0588 cm^3
• Polarizability: 32.024033 Å^3
• Polar Surface Area: 143.78 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds