[(2S,3S)-1-azido-4-hydroxy-3-propanoyloxybutan-2-yl] propanoate

C10H17N3O5 — CID 58083796

IUPAC[(2S,3S)-1-azido-4-hydroxy-3-propanoyloxybutan-2-yl] propanoate
SMILESCCC(=O)O[C@@H](CO)[C@H](CN=[N+]=[N-])OC(=O)CC
InChIInChI=1S/C10H17N3O5/c1-3-9(15)17-7(5-12-13-11)8(6-14)18-10(16)4-2/h7-8,14H,3-6H2,1-2H3/t7-,8-/m0/s1
InChIKeyDYWSJGFGBIYNRF-YUMQZZPRSA-N
MW259.26 g/mol
LogP0.93
Rot. Bonds8

About [(2S,3S)-1-azido-4-hydroxy-3-propanoyloxybutan-2-yl] propanoate

[(2S,3S)-1-azido-4-hydroxy-3-propanoyloxybutan-2-yl] propanoate (PubChem CID 58083796) has the molecular formula C10H17N3O5 and a molecular weight of 259.26 g/mol. Its IUPAC name is [(2S,3S)-1-azido-4-hydroxy-3-propanoyloxybutan-2-yl] propanoate.

Molecular Properties

Compound Name[(2S,3S)-1-azido-4-hydroxy-3-propanoyloxybutan-2-yl] propanoate
PubChem CID58083796
Molecular FormulaC10H17N3O5
Molecular Weight259.26 g/mol
Exact Mass259.12
IUPAC Name[(2S,3S)-1-azido-4-hydroxy-3-propanoyloxybutan-2-yl] propanoate
SMILESCCC(=O)O[C@@H](CO)[C@H](CN=[N+]=[N-])OC(=O)CC
InChIInChI=1S/C10H17N3O5/c1-3-9(15)17-7(5-12-13-11)8(6-14)18-10(16)4-2/h7-8,14H,3-6H2,1-2H3/t7-,8-/m0/s1
InChIKeyDYWSJGFGBIYNRF-YUMQZZPRSA-N
XLogP0.93
TPSA121.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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 [(2S,3S)-1-azido-4-hydroxy-3-propanoyloxybutan-2-yl] propanoate?
The IUPAC name of [(2S,3S)-1-azido-4-hydroxy-3-propanoyloxybutan-2-yl] propanoate (CID 58083796) is [(2S,3S)-1-azido-4-hydroxy-3-propanoyloxybutan-2-yl] propanoate.
What is the SMILES notation for [(2S,3S)-1-azido-4-hydroxy-3-propanoyloxybutan-2-yl] propanoate?
The canonical SMILES for [(2S,3S)-1-azido-4-hydroxy-3-propanoyloxybutan-2-yl] propanoate is CCC(=O)O[C@@H](CO)[C@H](CN=[N+]=[N-])OC(=O)CC.
What is the InChIKey of [(2S,3S)-1-azido-4-hydroxy-3-propanoyloxybutan-2-yl] propanoate?
The InChIKey is DYWSJGFGBIYNRF-YUMQZZPRSA-N. The full InChI is InChI=1S/C10H17N3O5/c1-3-9(15)17-7(5-12-13-11)8(6-14)18-10(16)4-2/h7-8,14H,3-6H2,1-2H3/t7-,8-/m0/s1.
What are the key properties of [(2S,3S)-1-azido-4-hydroxy-3-propanoyloxybutan-2-yl] propanoate?
[(2S,3S)-1-azido-4-hydroxy-3-propanoyloxybutan-2-yl] propanoate has a molecular weight of 259.26 g/mol, XLogP of 0.93, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-1-azido-4-hydroxy-3-propanoyloxybutan-2-yl] propanoate is sourced from PubChem (CID 58083796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).