diazanium;5-hydroxy-2-(1H-indol-3-ylmethyl)-4-oxidoimino-5-oxopentanoate

C14H20N4O5 — CID 141071157

IUPACdiazanium;5-hydroxy-2-(1H-indol-3-ylmethyl)-4-oxidoimino-5-oxopentanoate
SMILESO=C(O)C(CC(Cc1c[nH]c2ccccc12)C(=O)[O-])=N[O-].[NH4+].[NH4+]
InChIInChI=1S/C14H14N2O5.2H3N/c17-13(18)8(6-12(16-21)14(19)20)5-9-7-15-11-4-2-1-3-10(9)11;;/h1-4,7-8,15,21H,5-6H2,(H,17,18)(H,19,20);2*1H3
InChIKeyBCKKJFWCCCLLMA-UHFFFAOYSA-N
MW324.34 g/mol
LogP1.24
Rot. Bonds6

About diazanium;5-hydroxy-2-(1H-indol-3-ylmethyl)-4-oxidoimino-5-oxopentanoate

diazanium;5-hydroxy-2-(1H-indol-3-ylmethyl)-4-oxidoimino-5-oxopentanoate (PubChem CID 141071157) has the molecular formula C14H20N4O5 and a molecular weight of 324.34 g/mol. Its IUPAC name is diazanium;5-hydroxy-2-(1H-indol-3-ylmethyl)-4-oxidoimino-5-oxopentanoate.

Molecular Properties

Compound Namediazanium;5-hydroxy-2-(1H-indol-3-ylmethyl)-4-oxidoimino-5-oxopentanoate
PubChem CID141071157
Molecular FormulaC14H20N4O5
Molecular Weight324.34 g/mol
Exact Mass324.14
IUPAC Namediazanium;5-hydroxy-2-(1H-indol-3-ylmethyl)-4-oxidoimino-5-oxopentanoate
SMILESO=C(O)C(CC(Cc1c[nH]c2ccccc12)C(=O)[O-])=N[O-].[NH4+].[NH4+]
InChIInChI=1S/C14H14N2O5.2H3N/c17-13(18)8(6-12(16-21)14(19)20)5-9-7-15-11-4-2-1-3-10(9)11;;/h1-4,7-8,15,21H,5-6H2,(H,17,18)(H,19,20);2*1H3
InChIKeyBCKKJFWCCCLLMA-UHFFFAOYSA-N
XLogP1.24
TPSA201.64 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 51.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-hydroxy-3-(1H-indol-3-yl)propanoate
CID 6920148
disodium;(2R,4E)-2,5-dihydroxy-2-(1H-indol-3-ylmethyl)-4-oxidoimino-5-oxopentanoate
CID 102484724
tris((2S)-2-amino-3-(1H-indol-3-yl)propanoate);chromium(3+)
CID 172797922
(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid
CID 159251038
2-(dihydroxyamino)-3-(1H-indol-3-yl)propanoate
CID 75107009
(2S)-2-(hydroxyamino)-3-(1H-indol-3-yl)propanoate
CID 45266744
CID 87710053
CID 87710053
[1-carboxy-2-(1H-indol-3-yl)ethyl]azanium
CID 5460842
copper;(2S)-2-amino-3-(1H-indol-3-yl)propanoate;(2S)-2-amino-3-phenylpropanoate
CID 10252147
sodium (2R)-2-(2,2-dimethylpropylideneamino)-3-(1H-indol-3-yl)propanoate
CID 126456184
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 6305
(2S)-2-amino-3-(1H-indol-3-yl)(1,2,3-13C3)propanoic acid
CID 162642150

Frequently Asked Questions

What is the IUPAC name of diazanium;5-hydroxy-2-(1H-indol-3-ylmethyl)-4-oxidoimino-5-oxopentanoate?
The IUPAC name of diazanium;5-hydroxy-2-(1H-indol-3-ylmethyl)-4-oxidoimino-5-oxopentanoate (CID 141071157) is diazanium;5-hydroxy-2-(1H-indol-3-ylmethyl)-4-oxidoimino-5-oxopentanoate.
What is the SMILES notation for diazanium;5-hydroxy-2-(1H-indol-3-ylmethyl)-4-oxidoimino-5-oxopentanoate?
The canonical SMILES for diazanium;5-hydroxy-2-(1H-indol-3-ylmethyl)-4-oxidoimino-5-oxopentanoate is O=C(O)C(CC(Cc1c[nH]c2ccccc12)C(=O)[O-])=N[O-].[NH4+].[NH4+].
What is the InChIKey of diazanium;5-hydroxy-2-(1H-indol-3-ylmethyl)-4-oxidoimino-5-oxopentanoate?
The InChIKey is BCKKJFWCCCLLMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O5.2H3N/c17-13(18)8(6-12(16-21)14(19)20)5-9-7-15-11-4-2-1-3-10(9)11;;/h1-4,7-8,15,21H,5-6H2,(H,17,18)(H,19,20);2*1H3.
What are the key properties of diazanium;5-hydroxy-2-(1H-indol-3-ylmethyl)-4-oxidoimino-5-oxopentanoate?
diazanium;5-hydroxy-2-(1H-indol-3-ylmethyl)-4-oxidoimino-5-oxopentanoate has a molecular weight of 324.34 g/mol, XLogP of 1.24, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diazanium;5-hydroxy-2-(1H-indol-3-ylmethyl)-4-oxidoimino-5-oxopentanoate is sourced from PubChem (CID 141071157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).