2-(2-nitrooxyethylamino)ethyl 2-amino-3-hydroxybutanoate

C8H17N3O6 — CID 59287628

IUPAC2-(2-nitrooxyethylamino)ethyl 2-amino-3-hydroxybutanoate
SMILESCC(O)C(N)C(=O)OCCNCCO[N+](=O)[O-]
InChIInChI=1S/C8H17N3O6/c1-6(12)7(9)8(13)16-4-2-10-3-5-17-11(14)15/h6-7,10,12H,2-5,9H2,1H3
InChIKeyKJTHXLWLUKTJCD-UHFFFAOYSA-N
MW251.24 g/mol
LogP-1.96
Rot. Bonds9

About 2-(2-nitrooxyethylamino)ethyl 2-amino-3-hydroxybutanoate

2-(2-nitrooxyethylamino)ethyl 2-amino-3-hydroxybutanoate (PubChem CID 59287628) has the molecular formula C8H17N3O6 and a molecular weight of 251.24 g/mol. Its IUPAC name is 2-(2-nitrooxyethylamino)ethyl 2-amino-3-hydroxybutanoate.

Molecular Properties

Compound Name2-(2-nitrooxyethylamino)ethyl 2-amino-3-hydroxybutanoate
PubChem CID59287628
Molecular FormulaC8H17N3O6
Molecular Weight251.24 g/mol
Exact Mass251.11
IUPAC Name2-(2-nitrooxyethylamino)ethyl 2-amino-3-hydroxybutanoate
SMILESCC(O)C(N)C(=O)OCCNCCO[N+](=O)[O-]
InChIInChI=1S/C8H17N3O6/c1-6(12)7(9)8(13)16-4-2-10-3-5-17-11(14)15/h6-7,10,12H,2-5,9H2,1H3
InChIKeyKJTHXLWLUKTJCD-UHFFFAOYSA-N
XLogP-1.96
TPSA136.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 5-1.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-nitrooxyethylamino)ethyl 2-amino-3-hydroxybutanoate?
The IUPAC name of 2-(2-nitrooxyethylamino)ethyl 2-amino-3-hydroxybutanoate (CID 59287628) is 2-(2-nitrooxyethylamino)ethyl 2-amino-3-hydroxybutanoate.
What is the SMILES notation for 2-(2-nitrooxyethylamino)ethyl 2-amino-3-hydroxybutanoate?
The canonical SMILES for 2-(2-nitrooxyethylamino)ethyl 2-amino-3-hydroxybutanoate is CC(O)C(N)C(=O)OCCNCCO[N+](=O)[O-].
What is the InChIKey of 2-(2-nitrooxyethylamino)ethyl 2-amino-3-hydroxybutanoate?
The InChIKey is KJTHXLWLUKTJCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3O6/c1-6(12)7(9)8(13)16-4-2-10-3-5-17-11(14)15/h6-7,10,12H,2-5,9H2,1H3.
What are the key properties of 2-(2-nitrooxyethylamino)ethyl 2-amino-3-hydroxybutanoate?
2-(2-nitrooxyethylamino)ethyl 2-amino-3-hydroxybutanoate has a molecular weight of 251.24 g/mol, XLogP of -1.96, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitrooxyethylamino)ethyl 2-amino-3-hydroxybutanoate is sourced from PubChem (CID 59287628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).