[(2R,3S,4S,5R)-2,4-diacetamido-6-azido-5-hydroxy-1-oxohexan-3-yl] acetate

C12H19N5O6 — CID 175168067

IUPAC[(2R,3S,4S,5R)-2,4-diacetamido-6-azido-5-hydroxy-1-oxohexan-3-yl] acetate
SMILESCC(=O)N[C@H]([C@H](OC(C)=O)[C@H](C=O)NC(C)=O)[C@H](O)CN=[N+]=[N-]
InChIInChI=1S/C12H19N5O6/c1-6(19)15-9(5-18)12(23-8(3)21)11(16-7(2)20)10(22)4-14-17-13/h5,9-12,22H,4H2,1-3H3,(H,15,19)(H,16,20)/t9-,10+,11-,12+/m0/s1
InChIKeyYQGOCEFWMGRRNP-WHOHXGKFSA-N
MW329.31 g/mol
LogP-1.20
Rot. Bonds9

About [(2R,3S,4S,5R)-2,4-diacetamido-6-azido-5-hydroxy-1-oxohexan-3-yl] acetate

[(2R,3S,4S,5R)-2,4-diacetamido-6-azido-5-hydroxy-1-oxohexan-3-yl] acetate (PubChem CID 175168067) has the molecular formula C12H19N5O6 and a molecular weight of 329.31 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-2,4-diacetamido-6-azido-5-hydroxy-1-oxohexan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-2,4-diacetamido-6-azido-5-hydroxy-1-oxohexan-3-yl] acetate
PubChem CID175168067
Molecular FormulaC12H19N5O6
Molecular Weight329.31 g/mol
Exact Mass329.13
IUPAC Name[(2R,3S,4S,5R)-2,4-diacetamido-6-azido-5-hydroxy-1-oxohexan-3-yl] acetate
SMILESCC(=O)N[C@H]([C@H](OC(C)=O)[C@H](C=O)NC(C)=O)[C@H](O)CN=[N+]=[N-]
InChIInChI=1S/C12H19N5O6/c1-6(19)15-9(5-18)12(23-8(3)21)11(16-7(2)20)10(22)4-14-17-13/h5,9-12,22H,4H2,1-3H3,(H,15,19)(H,16,20)/t9-,10+,11-,12+/m0/s1
InChIKeyYQGOCEFWMGRRNP-WHOHXGKFSA-N
XLogP-1.20
TPSA170.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 5-1.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-2,4-diacetamido-6-azido-5-hydroxy-1-oxohexan-3-yl] acetate?
The IUPAC name of [(2R,3S,4S,5R)-2,4-diacetamido-6-azido-5-hydroxy-1-oxohexan-3-yl] acetate (CID 175168067) is [(2R,3S,4S,5R)-2,4-diacetamido-6-azido-5-hydroxy-1-oxohexan-3-yl] acetate.
What is the SMILES notation for [(2R,3S,4S,5R)-2,4-diacetamido-6-azido-5-hydroxy-1-oxohexan-3-yl] acetate?
The canonical SMILES for [(2R,3S,4S,5R)-2,4-diacetamido-6-azido-5-hydroxy-1-oxohexan-3-yl] acetate is CC(=O)N[C@H]([C@H](OC(C)=O)[C@H](C=O)NC(C)=O)[C@H](O)CN=[N+]=[N-].
What is the InChIKey of [(2R,3S,4S,5R)-2,4-diacetamido-6-azido-5-hydroxy-1-oxohexan-3-yl] acetate?
The InChIKey is YQGOCEFWMGRRNP-WHOHXGKFSA-N. The full InChI is InChI=1S/C12H19N5O6/c1-6(19)15-9(5-18)12(23-8(3)21)11(16-7(2)20)10(22)4-14-17-13/h5,9-12,22H,4H2,1-3H3,(H,15,19)(H,16,20)/t9-,10+,11-,12+/m0/s1.
What are the key properties of [(2R,3S,4S,5R)-2,4-diacetamido-6-azido-5-hydroxy-1-oxohexan-3-yl] acetate?
[(2R,3S,4S,5R)-2,4-diacetamido-6-azido-5-hydroxy-1-oxohexan-3-yl] acetate has a molecular weight of 329.31 g/mol, XLogP of -1.20, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-2,4-diacetamido-6-azido-5-hydroxy-1-oxohexan-3-yl] acetate is sourced from PubChem (CID 175168067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).