[(3R,4R,5S,6S)-6-amino-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate

C20H35NO7 — CID 14376633

IUPAC[(3R,4R,5S,6S)-6-amino-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)O[C@H]1[C@H](OC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)CO[C@@H]1N
InChIInChI=1S/C20H35NO7/c1-18(2,3)15(22)26-11-10-25-14(21)13(28-17(24)20(7,8)9)12(11)27-16(23)19(4,5)6/h11-14H,10,21H2,1-9H3/t11-,12-,13+,14+/m1/s1
InChIKeyLEPTZLBNHYYGOX-MQYQWHSLSA-N
MW401.50 g/mol
LogP2.18
Rot. Bonds3

About [(3R,4R,5S,6S)-6-amino-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate

[(3R,4R,5S,6S)-6-amino-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate (PubChem CID 14376633) has the molecular formula C20H35NO7 and a molecular weight of 401.50 g/mol. Its IUPAC name is [(3R,4R,5S,6S)-6-amino-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(3R,4R,5S,6S)-6-amino-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate
PubChem CID14376633
Molecular FormulaC20H35NO7
Molecular Weight401.50 g/mol
Exact Mass401.24
IUPAC Name[(3R,4R,5S,6S)-6-amino-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)O[C@H]1[C@H](OC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)CO[C@@H]1N
InChIInChI=1S/C20H35NO7/c1-18(2,3)15(22)26-11-10-25-14(21)13(28-17(24)20(7,8)9)12(11)27-16(23)19(4,5)6/h11-14H,10,21H2,1-9H3/t11-,12-,13+,14+/m1/s1
InChIKeyLEPTZLBNHYYGOX-MQYQWHSLSA-N
XLogP2.18
TPSA114.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5S,6S)-6-amino-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(3R,4R,5S,6S)-6-amino-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate (CID 14376633) is [(3R,4R,5S,6S)-6-amino-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(3R,4R,5S,6S)-6-amino-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(3R,4R,5S,6S)-6-amino-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)O[C@H]1[C@H](OC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)CO[C@@H]1N.
What is the InChIKey of [(3R,4R,5S,6S)-6-amino-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate?
The InChIKey is LEPTZLBNHYYGOX-MQYQWHSLSA-N. The full InChI is InChI=1S/C20H35NO7/c1-18(2,3)15(22)26-11-10-25-14(21)13(28-17(24)20(7,8)9)12(11)27-16(23)19(4,5)6/h11-14H,10,21H2,1-9H3/t11-,12-,13+,14+/m1/s1.
What are the key properties of [(3R,4R,5S,6S)-6-amino-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate?
[(3R,4R,5S,6S)-6-amino-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate has a molecular weight of 401.50 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5S,6S)-6-amino-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 14376633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).