2-amino-4-[(hydroxyamino)oxymethylideneamino]-4-oxobutanoic acid

C5H9N3O5 — CID 58503449

IUPAC2-amino-4-[(hydroxyamino)oxymethylideneamino]-4-oxobutanoic acid
SMILESNC(CC(=O)/N=C/ONO)C(=O)O
InChIInChI=1S/C5H9N3O5/c6-3(5(10)11)1-4(9)7-2-13-8-12/h2-3,8,12H,1,6H2,(H,10,11)/b7-2+
InChIKeyFAXBHUNFXPHLHN-FARCUNLSSA-N
MW191.14 g/mol
LogP-1.75
Rot. Bonds5

About 2-amino-4-[(hydroxyamino)oxymethylideneamino]-4-oxobutanoic acid

2-amino-4-[(hydroxyamino)oxymethylideneamino]-4-oxobutanoic acid (PubChem CID 58503449) has the molecular formula C5H9N3O5 and a molecular weight of 191.14 g/mol. Its IUPAC name is 2-amino-4-[(hydroxyamino)oxymethylideneamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name2-amino-4-[(hydroxyamino)oxymethylideneamino]-4-oxobutanoic acid
PubChem CID58503449
Molecular FormulaC5H9N3O5
Molecular Weight191.14 g/mol
Exact Mass191.05
IUPAC Name2-amino-4-[(hydroxyamino)oxymethylideneamino]-4-oxobutanoic acid
SMILESNC(CC(=O)/N=C/ONO)C(=O)O
InChIInChI=1S/C5H9N3O5/c6-3(5(10)11)1-4(9)7-2-13-8-12/h2-3,8,12H,1,6H2,(H,10,11)/b7-2+
InChIKeyFAXBHUNFXPHLHN-FARCUNLSSA-N
XLogP-1.75
TPSA134.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.14
LogP ≤ 5-1.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-4-(hydrazinylmethylideneamino)pent-4-enoic acid
CID 88570354
2,4,6-triaminoheptanedioic acid
CID 71362819
(2S)-2-amino-4-methoxy-4-oxobutanoic acid;palladium
CID 87358992
(2S)-2-aminobutanedioic acid;molybdenum
CID 174753178
2-(15N)azanyl(113C)butanedioic acid;hydrochloride
CID 171689483
2-aminobutanedioic acid;selane
CID 174828111
CID 131864134
CID 131864134
tris(2-aminobutanedioic acid);iron(3+)
CID 10456673
tris((2S)-2-aminobutanedioic acid);phosphane
CID 172741864
azanium (2S)-2-aminobutanedioic acid
CID 10130050
2-aminobutanedioic acid;molybdenum
CID 76550864
(Z)-2,7-diaminooct-4-enedioic acid
CID 90205978

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(hydroxyamino)oxymethylideneamino]-4-oxobutanoic acid?
The IUPAC name of 2-amino-4-[(hydroxyamino)oxymethylideneamino]-4-oxobutanoic acid (CID 58503449) is 2-amino-4-[(hydroxyamino)oxymethylideneamino]-4-oxobutanoic acid.
What is the SMILES notation for 2-amino-4-[(hydroxyamino)oxymethylideneamino]-4-oxobutanoic acid?
The canonical SMILES for 2-amino-4-[(hydroxyamino)oxymethylideneamino]-4-oxobutanoic acid is NC(CC(=O)/N=C/ONO)C(=O)O.
What is the InChIKey of 2-amino-4-[(hydroxyamino)oxymethylideneamino]-4-oxobutanoic acid?
The InChIKey is FAXBHUNFXPHLHN-FARCUNLSSA-N. The full InChI is InChI=1S/C5H9N3O5/c6-3(5(10)11)1-4(9)7-2-13-8-12/h2-3,8,12H,1,6H2,(H,10,11)/b7-2+.
What are the key properties of 2-amino-4-[(hydroxyamino)oxymethylideneamino]-4-oxobutanoic acid?
2-amino-4-[(hydroxyamino)oxymethylideneamino]-4-oxobutanoic acid has a molecular weight of 191.14 g/mol, XLogP of -1.75, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[(hydroxyamino)oxymethylideneamino]-4-oxobutanoic acid is sourced from PubChem (CID 58503449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).