2-azaniumylpentanedioate;2-oxopentanedioate

C10H12NO9-3 — CID 158602058

IUPAC2-azaniumylpentanedioate;2-oxopentanedioate
SMILESO=C([O-])CCC(=O)C(=O)[O-].[NH3+]C(CCC(=O)[O-])C(=O)[O-]
InChIInChI=1S/C5H9NO4.C5H6O5/c2*6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10);1-2H2,(H,7,8)(H,9,10)/p-3
InChIKeyHVTHWFHGYGPDLC-UHFFFAOYSA-K
MW290.20 g/mol
LogP-7.29
Rot. Bonds8

About 2-azaniumylpentanedioate;2-oxopentanedioate

2-azaniumylpentanedioate;2-oxopentanedioate (PubChem CID 158602058) has the molecular formula C10H12NO9-3 and a molecular weight of 290.20 g/mol. Its IUPAC name is 2-azaniumylpentanedioate;2-oxopentanedioate.

Molecular Properties

Compound Name2-azaniumylpentanedioate;2-oxopentanedioate
PubChem CID158602058
Molecular FormulaC10H12NO9-3
Molecular Weight290.20 g/mol
Exact Mass290.05
IUPAC Name2-azaniumylpentanedioate;2-oxopentanedioate
SMILESO=C([O-])CCC(=O)C(=O)[O-].[NH3+]C(CCC(=O)[O-])C(=O)[O-]
InChIInChI=1S/C5H9NO4.C5H6O5/c2*6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10);1-2H2,(H,7,8)(H,9,10)/p-3
InChIKeyHVTHWFHGYGPDLC-UHFFFAOYSA-K
XLogP-7.29
TPSA205.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.20
LogP ≤ 5-7.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-azaniumylpentanedioate;2,6-bis(azaniumyl)hexanoate
CID 158540866
zinc 2-oxopentanedioate
CID 10236089
strontium 2-oxopentanedioate
CID 11276308
2-azaniumyl-5-hydroxy-5-oxopentanoate
CID 57397101
2-azaniumylhexanedioate;2-azaniumylpentanedioate;5-hydroxy-2,5-dioxidopentanoate
CID 161474442
(2S)-2-azaniumyl-5-methoxy-5-oxopentanoate
CID 6998933
(2S)-2-azaniumyl-5-[[2-(carboxylatomethylamino)-2-oxoethyl]amino]-5-oxopentanoate
CID 6992508
(2R)-2-azaniumyl-4-sulfanylbutanoate
CID 6971069
(2S)-2-azaniumyl-4-fluorobutanoate
CID 10486843
2-azaniumyl-4-methylsulfanylbutanoate
CID 5255805
potassium 4-chloropentanoate
CID 162525089
(2R)-2-hydroxypentanedioate
CID 5460200

Frequently Asked Questions

What is the IUPAC name of 2-azaniumylpentanedioate;2-oxopentanedioate?
The IUPAC name of 2-azaniumylpentanedioate;2-oxopentanedioate (CID 158602058) is 2-azaniumylpentanedioate;2-oxopentanedioate.
What is the SMILES notation for 2-azaniumylpentanedioate;2-oxopentanedioate?
The canonical SMILES for 2-azaniumylpentanedioate;2-oxopentanedioate is O=C([O-])CCC(=O)C(=O)[O-].[NH3+]C(CCC(=O)[O-])C(=O)[O-].
What is the InChIKey of 2-azaniumylpentanedioate;2-oxopentanedioate?
The InChIKey is HVTHWFHGYGPDLC-UHFFFAOYSA-K. The full InChI is InChI=1S/C5H9NO4.C5H6O5/c2*6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10);1-2H2,(H,7,8)(H,9,10)/p-3.
What are the key properties of 2-azaniumylpentanedioate;2-oxopentanedioate?
2-azaniumylpentanedioate;2-oxopentanedioate has a molecular weight of 290.20 g/mol, XLogP of -7.29, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azaniumylpentanedioate;2-oxopentanedioate is sourced from PubChem (CID 158602058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).