(2S)-2-azaniumyl-4-carboxy-5-hydroxy-5-oxopentanoate

C6H9NO6 — CID 51351782

IUPAC(2S)-2-azaniumyl-4-carboxy-5-hydroxy-5-oxopentanoate
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)/t3-/m0/s1
InChIKeyUHBYWPGGCSDKFX-VKHMYHEASA-N
MW191.14 g/mol
LogP-3.48
Rot. Bonds5

About (2S)-2-azaniumyl-4-carboxy-5-hydroxy-5-oxopentanoate

(2S)-2-azaniumyl-4-carboxy-5-hydroxy-5-oxopentanoate (PubChem CID 51351782) has the molecular formula C6H9NO6 and a molecular weight of 191.14 g/mol. Its IUPAC name is (2S)-2-azaniumyl-4-carboxy-5-hydroxy-5-oxopentanoate.

Molecular Properties

Compound Name(2S)-2-azaniumyl-4-carboxy-5-hydroxy-5-oxopentanoate
PubChem CID51351782
Molecular FormulaC6H9NO6
Molecular Weight191.14 g/mol
Exact Mass191.04
IUPAC Name(2S)-2-azaniumyl-4-carboxy-5-hydroxy-5-oxopentanoate
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)/t3-/m0/s1
InChIKeyUHBYWPGGCSDKFX-VKHMYHEASA-N
XLogP-3.48
TPSA142.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.14
LogP ≤ 5-3.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 (2S)-2-azaniumyl-4-carboxy-5-hydroxy-5-oxopentanoate?
The IUPAC name of (2S)-2-azaniumyl-4-carboxy-5-hydroxy-5-oxopentanoate (CID 51351782) is (2S)-2-azaniumyl-4-carboxy-5-hydroxy-5-oxopentanoate.
What is the SMILES notation for (2S)-2-azaniumyl-4-carboxy-5-hydroxy-5-oxopentanoate?
The canonical SMILES for (2S)-2-azaniumyl-4-carboxy-5-hydroxy-5-oxopentanoate is [NH3+][C@@H](CC(C(=O)O)C(=O)O)C(=O)[O-].
What is the InChIKey of (2S)-2-azaniumyl-4-carboxy-5-hydroxy-5-oxopentanoate?
The InChIKey is UHBYWPGGCSDKFX-VKHMYHEASA-N. 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)/t3-/m0/s1.
What are the key properties of (2S)-2-azaniumyl-4-carboxy-5-hydroxy-5-oxopentanoate?
(2S)-2-azaniumyl-4-carboxy-5-hydroxy-5-oxopentanoate has a molecular weight of 191.14 g/mol, XLogP of -3.48, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-azaniumyl-4-carboxy-5-hydroxy-5-oxopentanoate is sourced from PubChem (CID 51351782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).