3-azaniumylpropane-1,1,3-tricarboxylate

C6H7NO6-2 — CID 25203239

IUPAC3-azaniumylpropane-1,1,3-tricarboxylate
SMILES[NH3+]C(CC(C(=O)[O-])C(=O)[O-])C(=O)[O-]
InChIInChI=1S/C6H9NO6/c7-3(6(12)13)1-2(4(8)9)5(10)11/h2-3H,1,7H2,(H,8,9)(H,10,11)(H,12,13)/p-2
InChIKeyUHBYWPGGCSDKFX-UHFFFAOYSA-L
MW189.12 g/mol
LogP-6.15
Rot. Bonds5

About 3-azaniumylpropane-1,1,3-tricarboxylate

3-azaniumylpropane-1,1,3-tricarboxylate (PubChem CID 25203239) has the molecular formula C6H7NO6-2 and a molecular weight of 189.12 g/mol. Its IUPAC name is 3-azaniumylpropane-1,1,3-tricarboxylate.

Molecular Properties

Compound Name3-azaniumylpropane-1,1,3-tricarboxylate
PubChem CID25203239
Molecular FormulaC6H7NO6-2
Molecular Weight189.12 g/mol
Exact Mass189.03
IUPAC Name3-azaniumylpropane-1,1,3-tricarboxylate
SMILES[NH3+]C(CC(C(=O)[O-])C(=O)[O-])C(=O)[O-]
InChIInChI=1S/C6H9NO6/c7-3(6(12)13)1-2(4(8)9)5(10)11/h2-3H,1,7H2,(H,8,9)(H,10,11)(H,12,13)/p-2
InChIKeyUHBYWPGGCSDKFX-UHFFFAOYSA-L
XLogP-6.15
TPSA148.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.12
LogP ≤ 5-6.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

gamma-Carboxyglutamic acid
CID 104625
Sym-2081
CID 21117106
(2S,4S)-2-amino-4-(hydroxymethyl)pentanedioic acid
CID 24905651
DL-gamma-Carboxyglutamic acid
CID 40772
(2S,4R)-2-azaniumyl-4-methylpentanedioate
CID 6971091
(3R)-3-aminopropane-1,1,3-tricarboxylic acid
CID 6998949
(2S)-2-ammonio-4,4-dicarboxybutanoate
CID 51351782
(3S)-3-ammonio-1,1,3-propanetricarboxylate
CID 6998947
gamma-Hydroxymethyl-l-glutamic acid
CID 88091335
(3S)-3-amino-1-fluoropropane-1,1,3-tricarboxylic acid
CID 157304153
3-Amino-1-fluoropropane-1,1,3-tricarboxylic acid
CID 174563036
2-[(2S)-2-amino-3-fluoro-3-oxopropyl]propanedioic acid
CID 175914930

Frequently Asked Questions

What is the IUPAC name of 3-azaniumylpropane-1,1,3-tricarboxylate?
The IUPAC name of 3-azaniumylpropane-1,1,3-tricarboxylate (CID 25203239) is 3-azaniumylpropane-1,1,3-tricarboxylate.
What is the SMILES notation for 3-azaniumylpropane-1,1,3-tricarboxylate?
The canonical SMILES for 3-azaniumylpropane-1,1,3-tricarboxylate is [NH3+]C(CC(C(=O)[O-])C(=O)[O-])C(=O)[O-].
What is the InChIKey of 3-azaniumylpropane-1,1,3-tricarboxylate?
The InChIKey is UHBYWPGGCSDKFX-UHFFFAOYSA-L. The full InChI is InChI=1S/C6H9NO6/c7-3(6(12)13)1-2(4(8)9)5(10)11/h2-3H,1,7H2,(H,8,9)(H,10,11)(H,12,13)/p-2.
What are the key properties of 3-azaniumylpropane-1,1,3-tricarboxylate?
3-azaniumylpropane-1,1,3-tricarboxylate has a molecular weight of 189.12 g/mol, XLogP of -6.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azaniumylpropane-1,1,3-tricarboxylate is sourced from PubChem (CID 25203239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).