(2S)-2-azaniumyl-3-[hydroxy(nitroso)amino]propanoate

C3H7N3O4 — CID 90657278

IUPAC(2S)-2-azaniumyl-3-[hydroxy(nitroso)amino]propanoate
SMILES[NH3+][C@@H](CN(O)N=O)C(=O)[O-]
InChIInChI=1S/C3H7N3O4/c4-2(3(7)8)1-6(10)5-9/h2,10H,1,4H2,(H,7,8)/t2-/m0/s1
InChIKeyMLFKVJCWGUZWNV-REOHCLBHSA-N
MW149.11 g/mol
LogP-3.28
Rot. Bonds4

About (2S)-2-azaniumyl-3-[hydroxy(nitroso)amino]propanoate

(2S)-2-azaniumyl-3-[hydroxy(nitroso)amino]propanoate (PubChem CID 90657278) has the molecular formula C3H7N3O4 and a molecular weight of 149.11 g/mol. Its IUPAC name is (2S)-2-azaniumyl-3-[hydroxy(nitroso)amino]propanoate.

Molecular Properties

Compound Name(2S)-2-azaniumyl-3-[hydroxy(nitroso)amino]propanoate
PubChem CID90657278
Molecular FormulaC3H7N3O4
Molecular Weight149.11 g/mol
Exact Mass149.04
IUPAC Name(2S)-2-azaniumyl-3-[hydroxy(nitroso)amino]propanoate
SMILES[NH3+][C@@H](CN(O)N=O)C(=O)[O-]
InChIInChI=1S/C3H7N3O4/c4-2(3(7)8)1-6(10)5-9/h2,10H,1,4H2,(H,7,8)/t2-/m0/s1
InChIKeyMLFKVJCWGUZWNV-REOHCLBHSA-N
XLogP-3.28
TPSA120.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.11
LogP ≤ 5-3.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', '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 (2S)-2-azaniumyl-3-[hydroxy(nitroso)amino]propanoate?
The IUPAC name of (2S)-2-azaniumyl-3-[hydroxy(nitroso)amino]propanoate (CID 90657278) is (2S)-2-azaniumyl-3-[hydroxy(nitroso)amino]propanoate.
What is the SMILES notation for (2S)-2-azaniumyl-3-[hydroxy(nitroso)amino]propanoate?
The canonical SMILES for (2S)-2-azaniumyl-3-[hydroxy(nitroso)amino]propanoate is [NH3+][C@@H](CN(O)N=O)C(=O)[O-].
What is the InChIKey of (2S)-2-azaniumyl-3-[hydroxy(nitroso)amino]propanoate?
The InChIKey is MLFKVJCWGUZWNV-REOHCLBHSA-N. The full InChI is InChI=1S/C3H7N3O4/c4-2(3(7)8)1-6(10)5-9/h2,10H,1,4H2,(H,7,8)/t2-/m0/s1.
What are the key properties of (2S)-2-azaniumyl-3-[hydroxy(nitroso)amino]propanoate?
(2S)-2-azaniumyl-3-[hydroxy(nitroso)amino]propanoate has a molecular weight of 149.11 g/mol, XLogP of -3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-azaniumyl-3-[hydroxy(nitroso)amino]propanoate is sourced from PubChem (CID 90657278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).