(2S)-2-azaniumyl-6-oxohexanoate

C6H11NO3 — CID 36688062

IUPAC(2S)-2-azaniumyl-6-oxohexanoate
SMILES[NH3+][C@@H](CCCC=O)C(=O)[O-]
InChIInChI=1S/C6H11NO3/c7-5(6(9)10)3-1-2-4-8/h4-5H,1-3,7H2,(H,9,10)/t5-/m0/s1
InChIKeyGFXYTQPNNXGICT-YFKPBYRVSA-N
MW145.16 g/mol
LogP-2.28
Rot. Bonds5

About (2S)-2-azaniumyl-6-oxohexanoate

(2S)-2-azaniumyl-6-oxohexanoate (PubChem CID 36688062) has the molecular formula C6H11NO3 and a molecular weight of 145.16 g/mol. Its IUPAC name is (2S)-2-azaniumyl-6-oxohexanoate.

Molecular Properties

Compound Name(2S)-2-azaniumyl-6-oxohexanoate
PubChem CID36688062
Molecular FormulaC6H11NO3
Molecular Weight145.16 g/mol
Exact Mass145.07
IUPAC Name(2S)-2-azaniumyl-6-oxohexanoate
SMILES[NH3+][C@@H](CCCC=O)C(=O)[O-]
InChIInChI=1S/C6H11NO3/c7-5(6(9)10)3-1-2-4-8/h4-5H,1-3,7H2,(H,9,10)/t5-/m0/s1
InChIKeyGFXYTQPNNXGICT-YFKPBYRVSA-N
XLogP-2.28
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.16
LogP ≤ 5-2.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2,6-bis(azaniumyl)hexanoate
CID 5242389
2-azaniumylpentanedioate;2,6-bis(azaniumyl)hexanoate
CID 158540866
(2R)-2-azaniumyl-4-sulfanylbutanoate
CID 6971069
(2S)-2-azaniumyl-4-fluorobutanoate
CID 10486843
2-azaniumyl-5-(azaniumylcarbonylamino)pentanoate
CID 140748256
2-azaniumyl-6-(hydroxymethylazaniumyl)hexanoate
CID 23278784
5-[[amino(azaniumyl)methyl]amino]-2-azaniumylpentanoate
CID 21354865
2-azaniumyl-5-hydroxy-5-oxopentanoate
CID 57397101
azane;2-azaniumyl-6-oxidohexanoate;(1S,2S)-2,6-bis(azaniumyl)-1-hydroxyhexan-1-olate;(5S)-5-hydroxy-5-oxido-4-oxopentanoate;6-oxohexanoate
CID 157248934
(2R)-2-azaniumyl-5-phenylpentanoate
CID 6993755
2-azaniumyl-5-[diaminomethylidene(methyl)azaniumyl]pentanoate
CID 20723678
(2S)-2-amino-6-oxohexanamide
CID 54192853

Frequently Asked Questions

What is the IUPAC name of (2S)-2-azaniumyl-6-oxohexanoate?
The IUPAC name of (2S)-2-azaniumyl-6-oxohexanoate (CID 36688062) is (2S)-2-azaniumyl-6-oxohexanoate.
What is the SMILES notation for (2S)-2-azaniumyl-6-oxohexanoate?
The canonical SMILES for (2S)-2-azaniumyl-6-oxohexanoate is [NH3+][C@@H](CCCC=O)C(=O)[O-].
What is the InChIKey of (2S)-2-azaniumyl-6-oxohexanoate?
The InChIKey is GFXYTQPNNXGICT-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H11NO3/c7-5(6(9)10)3-1-2-4-8/h4-5H,1-3,7H2,(H,9,10)/t5-/m0/s1.
What are the key properties of (2S)-2-azaniumyl-6-oxohexanoate?
(2S)-2-azaniumyl-6-oxohexanoate has a molecular weight of 145.16 g/mol, XLogP of -2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-azaniumyl-6-oxohexanoate is sourced from PubChem (CID 36688062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).