diazanium;(2S)-2-(dicarboxymethylamino)pentanedioate

C8H17N3O8 — CID 87560114

IUPACdiazanium;(2S)-2-(dicarboxymethylamino)pentanedioate
SMILESO=C([O-])CC[C@H](NC(C(=O)O)C(=O)O)C(=O)[O-].[NH4+].[NH4+]
InChIInChI=1S/C8H11NO8.2H3N/c10-4(11)2-1-3(6(12)13)9-5(7(14)15)8(16)17;;/h3,5,9H,1-2H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17);2*1H3/t3-;;/m0../s1
InChIKeyFJZZHNSAKKNYJJ-QTNFYWBSSA-N
MW283.24 g/mol
LogP-3.49
Rot. Bonds8

About diazanium;(2S)-2-(dicarboxymethylamino)pentanedioate

diazanium;(2S)-2-(dicarboxymethylamino)pentanedioate (PubChem CID 87560114) has the molecular formula C8H17N3O8 and a molecular weight of 283.24 g/mol. Its IUPAC name is diazanium;(2S)-2-(dicarboxymethylamino)pentanedioate.

Molecular Properties

Compound Namediazanium;(2S)-2-(dicarboxymethylamino)pentanedioate
PubChem CID87560114
Molecular FormulaC8H17N3O8
Molecular Weight283.24 g/mol
Exact Mass283.10
IUPAC Namediazanium;(2S)-2-(dicarboxymethylamino)pentanedioate
SMILESO=C([O-])CC[C@H](NC(C(=O)O)C(=O)O)C(=O)[O-].[NH4+].[NH4+]
InChIInChI=1S/C8H11NO8.2H3N/c10-4(11)2-1-3(6(12)13)9-5(7(14)15)8(16)17;;/h3,5,9H,1-2H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17);2*1H3/t3-;;/m0../s1
InChIKeyFJZZHNSAKKNYJJ-QTNFYWBSSA-N
XLogP-3.49
TPSA239.89 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.24
LogP ≤ 5-3.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze diazanium;(2S)-2-(dicarboxymethylamino)pentanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Saccharopine
CID 160556
2-(2-Carboxy-acetylamino)-pentanedioic acid
CID 44312853
Nopalinic acid
CID 4474580
L-Saccharopin
CID 1087
(2S)-2-[[2-[[(1S)-1,3-dicarboxypropyl]amino]-2-oxoacetyl]amino]pentanedioic acid
CID 10783899
N-[(3s)-3-{[(3s)-3-Amino-3-Carboxypropyl]amino}-3-Carboxypropyl]-L-Glutamic Acid
CID 44223992
N-(gamma-Aminobutyryl)glutamic acid
CID 129795
N-[(3s)-3-Amino-3-Carboxypropyl]-L-Glutamic Acid
CID 52940046
Ethylglutamic acid
CID 10197919
(S,S)-N,N'-Ethylenediglutamic acid
CID 15825693
N-(Carboxymethyl)-L-glutamic acid
CID 22802577
(2S)-2-amino-4-(3-carboxypropylamino)pentanedioic acid
CID 23380346

Frequently Asked Questions

What is the IUPAC name of diazanium;(2S)-2-(dicarboxymethylamino)pentanedioate?
The IUPAC name of diazanium;(2S)-2-(dicarboxymethylamino)pentanedioate (CID 87560114) is diazanium;(2S)-2-(dicarboxymethylamino)pentanedioate.
What is the SMILES notation for diazanium;(2S)-2-(dicarboxymethylamino)pentanedioate?
The canonical SMILES for diazanium;(2S)-2-(dicarboxymethylamino)pentanedioate is O=C([O-])CC[C@H](NC(C(=O)O)C(=O)O)C(=O)[O-].[NH4+].[NH4+].
What is the InChIKey of diazanium;(2S)-2-(dicarboxymethylamino)pentanedioate?
The InChIKey is FJZZHNSAKKNYJJ-QTNFYWBSSA-N. The full InChI is InChI=1S/C8H11NO8.2H3N/c10-4(11)2-1-3(6(12)13)9-5(7(14)15)8(16)17;;/h3,5,9H,1-2H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17);2*1H3/t3-;;/m0../s1.
What are the key properties of diazanium;(2S)-2-(dicarboxymethylamino)pentanedioate?
diazanium;(2S)-2-(dicarboxymethylamino)pentanedioate has a molecular weight of 283.24 g/mol, XLogP of -3.49, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diazanium;(2S)-2-(dicarboxymethylamino)pentanedioate is sourced from PubChem (CID 87560114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).