(3S)-3-azaniumylpropane-1,1,3-tricarboxylate

C6H7NO6-2 — CID 6998947

IUPAC(3S)-3-azaniumylpropane-1,1,3-tricarboxylate
SMILES[NH3+][C@@H](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/t3-/m0/s1
InChIKeyUHBYWPGGCSDKFX-VKHMYHEASA-L
MW189.12 g/mol
LogP-6.15
Rot. Bonds5

About (3S)-3-azaniumylpropane-1,1,3-tricarboxylate

(3S)-3-azaniumylpropane-1,1,3-tricarboxylate (PubChem CID 6998947) has the molecular formula C6H7NO6-2 and a molecular weight of 189.12 g/mol. Its IUPAC name is (3S)-3-azaniumylpropane-1,1,3-tricarboxylate.

Molecular Properties

Compound Name(3S)-3-azaniumylpropane-1,1,3-tricarboxylate
PubChem CID6998947
Molecular FormulaC6H7NO6-2
Molecular Weight189.12 g/mol
Exact Mass189.03
IUPAC Name(3S)-3-azaniumylpropane-1,1,3-tricarboxylate
SMILES[NH3+][C@@H](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/t3-/m0/s1
InChIKeyUHBYWPGGCSDKFX-VKHMYHEASA-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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Frequently Asked Questions

What is the IUPAC name of (3S)-3-azaniumylpropane-1,1,3-tricarboxylate?
The IUPAC name of (3S)-3-azaniumylpropane-1,1,3-tricarboxylate (CID 6998947) is (3S)-3-azaniumylpropane-1,1,3-tricarboxylate.
What is the SMILES notation for (3S)-3-azaniumylpropane-1,1,3-tricarboxylate?
The canonical SMILES for (3S)-3-azaniumylpropane-1,1,3-tricarboxylate is [NH3+][C@@H](CC(C(=O)[O-])C(=O)[O-])C(=O)[O-].
What is the InChIKey of (3S)-3-azaniumylpropane-1,1,3-tricarboxylate?
The InChIKey is UHBYWPGGCSDKFX-VKHMYHEASA-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/t3-/m0/s1.
What are the key properties of (3S)-3-azaniumylpropane-1,1,3-tricarboxylate?
(3S)-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 (3S)-3-azaniumylpropane-1,1,3-tricarboxylate is sourced from PubChem (CID 6998947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).