2-azaniumyl-5-(azaniumylcarbonylamino)pentanoate

C6H14N3O3+ — CID 140748256

IUPAC2-azaniumyl-5-(azaniumylcarbonylamino)pentanoate
SMILES[NH3+]C(=O)NCCCC([NH3+])C(=O)[O-]
InChIInChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/p+1
InChIKeyRHGKLRLOHDJJDR-UHFFFAOYSA-O
MW176.20 g/mol
LogP-3.92
Rot. Bonds5

About 2-azaniumyl-5-(azaniumylcarbonylamino)pentanoate

2-azaniumyl-5-(azaniumylcarbonylamino)pentanoate (PubChem CID 140748256) has the molecular formula C6H14N3O3+ and a molecular weight of 176.20 g/mol. Its IUPAC name is 2-azaniumyl-5-(azaniumylcarbonylamino)pentanoate.

Molecular Properties

Compound Name2-azaniumyl-5-(azaniumylcarbonylamino)pentanoate
PubChem CID140748256
Molecular FormulaC6H14N3O3+
Molecular Weight176.20 g/mol
Exact Mass176.10
IUPAC Name2-azaniumyl-5-(azaniumylcarbonylamino)pentanoate
SMILES[NH3+]C(=O)NCCCC([NH3+])C(=O)[O-]
InChIInChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/p+1
InChIKeyRHGKLRLOHDJJDR-UHFFFAOYSA-O
XLogP-3.92
TPSA124.51 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.20
LogP ≤ 5-3.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[[amino(azaniumyl)methyl]amino]-2-azaniumylpentanoate
CID 21354865
2,6-bis(azaniumyl)hexanoate
CID 5242389
(2S)-2-azaniumyl-6-oxohexanoate
CID 36688062
butylcarbamoylazanium
CID 143909883
(2R)-2-azaniumyl-4-sulfanylbutanoate
CID 6971069
2-azaniumylpentanedioate;2,6-bis(azaniumyl)hexanoate
CID 158540866
2-azaniumyl-6-(hydroxymethylazaniumyl)hexanoate
CID 23278784
(2R)-5-[amino(nitramido)methylidene]azaniumyl-2-azaniumylpentanoate
CID 6999895
(2S)-2-azaniumyl-5-methoxy-5-oxopentanoate
CID 6998933
6-[[2-[2-[2-[[2-[(5-amino-5-carboxylatopentyl)amino]-2-oxoethyl]-(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetyl]amino]-2-azaniumylhexanoate;gadolinium(3+)
CID 159783023
(2R)-2-azaniumyl-5-phenylpentanoate
CID 6993755
(2S)-2-azaniumyl-5-[[2-(carboxylatomethylamino)-2-oxoethyl]amino]-5-oxopentanoate
CID 6992508

Frequently Asked Questions

What is the IUPAC name of 2-azaniumyl-5-(azaniumylcarbonylamino)pentanoate?
The IUPAC name of 2-azaniumyl-5-(azaniumylcarbonylamino)pentanoate (CID 140748256) is 2-azaniumyl-5-(azaniumylcarbonylamino)pentanoate.
What is the SMILES notation for 2-azaniumyl-5-(azaniumylcarbonylamino)pentanoate?
The canonical SMILES for 2-azaniumyl-5-(azaniumylcarbonylamino)pentanoate is [NH3+]C(=O)NCCCC([NH3+])C(=O)[O-].
What is the InChIKey of 2-azaniumyl-5-(azaniumylcarbonylamino)pentanoate?
The InChIKey is RHGKLRLOHDJJDR-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/p+1.
What are the key properties of 2-azaniumyl-5-(azaniumylcarbonylamino)pentanoate?
2-azaniumyl-5-(azaniumylcarbonylamino)pentanoate has a molecular weight of 176.20 g/mol, XLogP of -3.92, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azaniumyl-5-(azaniumylcarbonylamino)pentanoate is sourced from PubChem (CID 140748256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).