azanium (2S)-2-amino-3-nitrooxypropanoate

C3H9N3O5 — CID 139922689

IUPACazanium (2S)-2-amino-3-nitrooxypropanoate
SMILESN[C@@H](CO[N+](=O)[O-])C(=O)[O-].[NH4+]
InChIInChI=1S/C3H6N2O5.H3N/c4-2(3(6)7)1-10-5(8)9;/h2H,1,4H2,(H,6,7);1H3/t2-;/m0./s1
InChIKeyBRPINCKGUJIGOI-DKWTVANSSA-N
MW167.12 g/mol
LogP-2.35
Rot. Bonds4

About azanium (2S)-2-amino-3-nitrooxypropanoate

azanium (2S)-2-amino-3-nitrooxypropanoate (PubChem CID 139922689) has the molecular formula C3H9N3O5 and a molecular weight of 167.12 g/mol. Its IUPAC name is azanium (2S)-2-amino-3-nitrooxypropanoate.

Molecular Properties

Compound Nameazanium (2S)-2-amino-3-nitrooxypropanoate
PubChem CID139922689
Molecular FormulaC3H9N3O5
Molecular Weight167.12 g/mol
Exact Mass167.05
IUPAC Nameazanium (2S)-2-amino-3-nitrooxypropanoate
SMILESN[C@@H](CO[N+](=O)[O-])C(=O)[O-].[NH4+]
InChIInChI=1S/C3H6N2O5.H3N/c4-2(3(6)7)1-10-5(8)9;/h2H,1,4H2,(H,6,7);1H3/t2-;/m0./s1
InChIKeyBRPINCKGUJIGOI-DKWTVANSSA-N
XLogP-2.35
TPSA155.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.12
LogP ≤ 5-2.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 azanium (2S)-2-amino-3-nitrooxypropanoate?
The IUPAC name of azanium (2S)-2-amino-3-nitrooxypropanoate (CID 139922689) is azanium (2S)-2-amino-3-nitrooxypropanoate.
What is the SMILES notation for azanium (2S)-2-amino-3-nitrooxypropanoate?
The canonical SMILES for azanium (2S)-2-amino-3-nitrooxypropanoate is N[C@@H](CO[N+](=O)[O-])C(=O)[O-].[NH4+].
What is the InChIKey of azanium (2S)-2-amino-3-nitrooxypropanoate?
The InChIKey is BRPINCKGUJIGOI-DKWTVANSSA-N. The full InChI is InChI=1S/C3H6N2O5.H3N/c4-2(3(6)7)1-10-5(8)9;/h2H,1,4H2,(H,6,7);1H3/t2-;/m0./s1.
What are the key properties of azanium (2S)-2-amino-3-nitrooxypropanoate?
azanium (2S)-2-amino-3-nitrooxypropanoate has a molecular weight of 167.12 g/mol, XLogP of -2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azanium (2S)-2-amino-3-nitrooxypropanoate is sourced from PubChem (CID 139922689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).