4-azaniumyl-5-hydroxy-5-oxidopentanoate;3-azaniumylpropanoate;(5S)-5-hydroxy-5-oxido-4-oxopentanoate;3-oxopropanoate

C16H26N2O14-4 — CID 158286925

IUPAC4-azaniumyl-5-hydroxy-5-oxidopentanoate;3-azaniumylpropanoate;(5S)-5-hydroxy-5-oxido-4-oxopentanoate;3-oxopropanoate
SMILESO=C([O-])CCC(=O)[C@@H]([O-])O.O=CCC(=O)[O-].[NH3+]C(CCC(=O)[O-])C([O-])O.[NH3+]CCC(=O)[O-]
InChIInChI=1S/C5H10NO4.C5H7O5.C3H7NO2.C3H4O3/c2*6-3(5(9)10)1-2-4(7)8;2*4-2-1-3(5)6/h3,5,9H,1-2,6H2,(H,7,8);5,9H,1-2H2,(H,7,8);1-2,4H2,(H,5,6);2H,1H2,(H,5,6)/q2*-1;;/p-2/t;5-;;/m.1../s1
InChIKeyGKWUTAPYPMOWIP-YEAWCGRSSA-L
MW470.38 g/mol
LogP-11.74
Rot. Bonds12

About 4-azaniumyl-5-hydroxy-5-oxidopentanoate;3-azaniumylpropanoate;(5S)-5-hydroxy-5-oxido-4-oxopentanoate;3-oxopropanoate

4-azaniumyl-5-hydroxy-5-oxidopentanoate;3-azaniumylpropanoate;(5S)-5-hydroxy-5-oxido-4-oxopentanoate;3-oxopropanoate (PubChem CID 158286925) has the molecular formula C16H26N2O14-4 and a molecular weight of 470.38 g/mol. Its IUPAC name is 4-azaniumyl-5-hydroxy-5-oxidopentanoate;3-azaniumylpropanoate;(5S)-5-hydroxy-5-oxido-4-oxopentanoate;3-oxopropanoate.

Molecular Properties

Compound Name4-azaniumyl-5-hydroxy-5-oxidopentanoate;3-azaniumylpropanoate;(5S)-5-hydroxy-5-oxido-4-oxopentanoate;3-oxopropanoate
PubChem CID158286925
Molecular FormulaC16H26N2O14-4
Molecular Weight470.38 g/mol
Exact Mass470.14
IUPAC Name4-azaniumyl-5-hydroxy-5-oxidopentanoate;3-azaniumylpropanoate;(5S)-5-hydroxy-5-oxido-4-oxopentanoate;3-oxopropanoate
SMILESO=C([O-])CCC(=O)[C@@H]([O-])O.O=CCC(=O)[O-].[NH3+]C(CCC(=O)[O-])C([O-])O.[NH3+]CCC(=O)[O-]
InChIInChI=1S/C5H10NO4.C5H7O5.C3H7NO2.C3H4O3/c2*6-3(5(9)10)1-2-4(7)8;2*4-2-1-3(5)6/h3,5,9H,1-2,6H2,(H,7,8);5,9H,1-2H2,(H,7,8);1-2,4H2,(H,5,6);2H,1H2,(H,5,6)/q2*-1;;/p-2/t;5-;;/m.1../s1
InChIKeyGKWUTAPYPMOWIP-YEAWCGRSSA-L
XLogP-11.74
TPSA336.52 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.38
LogP ≤ 5-11.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

azane;2-azaniumyl-6-oxidohexanoate;(1S,2S)-2,6-bis(azaniumyl)-1-hydroxyhexan-1-olate;(5S)-5-hydroxy-5-oxido-4-oxopentanoate;6-oxohexanoate
CID 157248934
(4S,5R)-4-azaniumyl-5-fluorohexanoate
CID 71717308
2-azaniumylpentanedioate;2-oxopentanedioate
CID 158602058
(3S)-3-hydroxyhexanedioate
CID 20848934
(4R)-4-azaniumylhex-5-enoate
CID 15871347
2-azaniumylpentanedioate;2,6-bis(azaniumyl)hexanoate
CID 158540866
(E)-4,7-dihydroxy-6-oxido-7-oxohept-5-enoate
CID 54675862
(2R)-2-hydroxypentanedioate
CID 5460200
(4S)-4-amino-5-oxopentanoate
CID 16722117
bis(butanedioate);osmium(4+)
CID 159559487
3,4-dioxohexanedial
CID 123634764
disodium;(2S)-2-hydroxypentanedioate
CID 56845267

Frequently Asked Questions

What is the IUPAC name of 4-azaniumyl-5-hydroxy-5-oxidopentanoate;3-azaniumylpropanoate;(5S)-5-hydroxy-5-oxido-4-oxopentanoate;3-oxopropanoate?
The IUPAC name of 4-azaniumyl-5-hydroxy-5-oxidopentanoate;3-azaniumylpropanoate;(5S)-5-hydroxy-5-oxido-4-oxopentanoate;3-oxopropanoate (CID 158286925) is 4-azaniumyl-5-hydroxy-5-oxidopentanoate;3-azaniumylpropanoate;(5S)-5-hydroxy-5-oxido-4-oxopentanoate;3-oxopropanoate.
What is the SMILES notation for 4-azaniumyl-5-hydroxy-5-oxidopentanoate;3-azaniumylpropanoate;(5S)-5-hydroxy-5-oxido-4-oxopentanoate;3-oxopropanoate?
The canonical SMILES for 4-azaniumyl-5-hydroxy-5-oxidopentanoate;3-azaniumylpropanoate;(5S)-5-hydroxy-5-oxido-4-oxopentanoate;3-oxopropanoate is O=C([O-])CCC(=O)[C@@H]([O-])O.O=CCC(=O)[O-].[NH3+]C(CCC(=O)[O-])C([O-])O.[NH3+]CCC(=O)[O-].
What is the InChIKey of 4-azaniumyl-5-hydroxy-5-oxidopentanoate;3-azaniumylpropanoate;(5S)-5-hydroxy-5-oxido-4-oxopentanoate;3-oxopropanoate?
The InChIKey is GKWUTAPYPMOWIP-YEAWCGRSSA-L. The full InChI is InChI=1S/C5H10NO4.C5H7O5.C3H7NO2.C3H4O3/c2*6-3(5(9)10)1-2-4(7)8;2*4-2-1-3(5)6/h3,5,9H,1-2,6H2,(H,7,8);5,9H,1-2H2,(H,7,8);1-2,4H2,(H,5,6);2H,1H2,(H,5,6)/q2*-1;;/p-2/t;5-;;/m.1../s1.
What are the key properties of 4-azaniumyl-5-hydroxy-5-oxidopentanoate;3-azaniumylpropanoate;(5S)-5-hydroxy-5-oxido-4-oxopentanoate;3-oxopropanoate?
4-azaniumyl-5-hydroxy-5-oxidopentanoate;3-azaniumylpropanoate;(5S)-5-hydroxy-5-oxido-4-oxopentanoate;3-oxopropanoate has a molecular weight of 470.38 g/mol, XLogP of -11.74, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azaniumyl-5-hydroxy-5-oxidopentanoate;3-azaniumylpropanoate;(5S)-5-hydroxy-5-oxido-4-oxopentanoate;3-oxopropanoate is sourced from PubChem (CID 158286925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).