(3E)-3-amino-3-hydroxyiminopropanoic acid;(3Z)-3-amino-3-hydroxyiminopropanoic acid

C6H12N4O6 — CID 158833017

IUPAC(3E)-3-amino-3-hydroxyiminopropanoic acid;(3Z)-3-amino-3-hydroxyiminopropanoic acid
SMILESN/C(CC(=O)O)=N/O.N/C(CC(=O)O)=N\O
InChIInChI=1S/2C3H6N2O3/c2*4-2(5-8)1-3(6)7/h2*8H,1H2,(H2,4,5)(H,6,7)
InChIKeyIXHAJIXUDJVSTA-UHFFFAOYSA-N
MW236.18 g/mol
LogP-1.59
Rot. Bonds4

About (3E)-3-amino-3-hydroxyiminopropanoic acid;(3Z)-3-amino-3-hydroxyiminopropanoic acid

(3E)-3-amino-3-hydroxyiminopropanoic acid;(3Z)-3-amino-3-hydroxyiminopropanoic acid (PubChem CID 158833017) has the molecular formula C6H12N4O6 and a molecular weight of 236.18 g/mol. Its IUPAC name is (3E)-3-amino-3-hydroxyiminopropanoic acid;(3Z)-3-amino-3-hydroxyiminopropanoic acid.

Molecular Properties

Compound Name(3E)-3-amino-3-hydroxyiminopropanoic acid;(3Z)-3-amino-3-hydroxyiminopropanoic acid
PubChem CID158833017
Molecular FormulaC6H12N4O6
Molecular Weight236.18 g/mol
Exact Mass236.08
IUPAC Name(3E)-3-amino-3-hydroxyiminopropanoic acid;(3Z)-3-amino-3-hydroxyiminopropanoic acid
SMILESN/C(CC(=O)O)=N/O.N/C(CC(=O)O)=N\O
InChIInChI=1S/2C3H6N2O3/c2*4-2(5-8)1-3(6)7/h2*8H,1H2,(H2,4,5)(H,6,7)
InChIKeyIXHAJIXUDJVSTA-UHFFFAOYSA-N
XLogP-1.59
TPSA191.82 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500236.18
LogP ≤ 5-1.59
H-Bond Donors ≤ 56
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': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-N',3-N'-dihydroxypropanediimidamide
CID 59593648
N'-hydroxy-3-oxobutanimidamide
CID 23339865
bis(1-N',3-N'-dihydroxypropanediimidamide);nickel
CID 5259453
3-hydrazinyl-N'-hydroxy-3-oxopropanimidamide
CID 2777210
azanide;tris(1-N',3-N'-dihydroxypropanediimidamide);nickel
CID 5259455
3-amino-3-methylsulfinyliminopropanoic acid
CID 123165776
2-[(2-amino-2-hydroxyiminoethyl)amino]acetamide
CID 77027895
3-amino-3-oxopropanoic acid;sulfane
CID 175305648
4-amino-4-hydroxyiminobutanamide
CID 71436462
tert-butyl 3-amino-3-hydroxyiminopropanoate
CID 76589802
(3Z)-3-amino-3-hydroxyiminopropanamide;2-cyanoacetamide
CID 172963608
(3Z)-3-amino-3-[amino(ethyl)hydrazinylidene]propanoic acid
CID 143455863

Frequently Asked Questions

What is the IUPAC name of (3E)-3-amino-3-hydroxyiminopropanoic acid;(3Z)-3-amino-3-hydroxyiminopropanoic acid?
The IUPAC name of (3E)-3-amino-3-hydroxyiminopropanoic acid;(3Z)-3-amino-3-hydroxyiminopropanoic acid (CID 158833017) is (3E)-3-amino-3-hydroxyiminopropanoic acid;(3Z)-3-amino-3-hydroxyiminopropanoic acid.
What is the SMILES notation for (3E)-3-amino-3-hydroxyiminopropanoic acid;(3Z)-3-amino-3-hydroxyiminopropanoic acid?
The canonical SMILES for (3E)-3-amino-3-hydroxyiminopropanoic acid;(3Z)-3-amino-3-hydroxyiminopropanoic acid is N/C(CC(=O)O)=N/O.N/C(CC(=O)O)=N\O.
What is the InChIKey of (3E)-3-amino-3-hydroxyiminopropanoic acid;(3Z)-3-amino-3-hydroxyiminopropanoic acid?
The InChIKey is IXHAJIXUDJVSTA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C3H6N2O3/c2*4-2(5-8)1-3(6)7/h2*8H,1H2,(H2,4,5)(H,6,7).
What are the key properties of (3E)-3-amino-3-hydroxyiminopropanoic acid;(3Z)-3-amino-3-hydroxyiminopropanoic acid?
(3E)-3-amino-3-hydroxyiminopropanoic acid;(3Z)-3-amino-3-hydroxyiminopropanoic acid has a molecular weight of 236.18 g/mol, XLogP of -1.59, 4 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-amino-3-hydroxyiminopropanoic acid;(3Z)-3-amino-3-hydroxyiminopropanoic acid is sourced from PubChem (CID 158833017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).