(2S)-2-azaniumyl-4-(4-azaniumylbutylazaniumyl)butanoate

C8H21N3O2+2 — CID 70678730

IUPAC(2S)-2-azaniumyl-4-(4-azaniumylbutylazaniumyl)butanoate
SMILES[NH3+]CCCC[NH2+]CC[C@H]([NH3+])C(=O)[O-]
InChIInChI=1S/C8H19N3O2/c9-4-1-2-5-11-6-3-7(10)8(12)13/h7,11H,1-6,9-10H2,(H,12,13)/p+2/t7-/m0/s1
InChIKeyICLFWLHIBPQMFT-ZETCQYMHSA-P
MW191.27 g/mol
LogP-4.68
Rot. Bonds8

About (2S)-2-azaniumyl-4-(4-azaniumylbutylazaniumyl)butanoate

(2S)-2-azaniumyl-4-(4-azaniumylbutylazaniumyl)butanoate (PubChem CID 70678730) has the molecular formula C8H21N3O2+2 and a molecular weight of 191.27 g/mol. Its IUPAC name is (2S)-2-azaniumyl-4-(4-azaniumylbutylazaniumyl)butanoate.

Molecular Properties

Compound Name(2S)-2-azaniumyl-4-(4-azaniumylbutylazaniumyl)butanoate
PubChem CID70678730
Molecular FormulaC8H21N3O2+2
Molecular Weight191.27 g/mol
Exact Mass191.16
IUPAC Name(2S)-2-azaniumyl-4-(4-azaniumylbutylazaniumyl)butanoate
SMILES[NH3+]CCCC[NH2+]CC[C@H]([NH3+])C(=O)[O-]
InChIInChI=1S/C8H19N3O2/c9-4-1-2-5-11-6-3-7(10)8(12)13/h7,11H,1-6,9-10H2,(H,12,13)/p+2/t7-/m0/s1
InChIKeyICLFWLHIBPQMFT-ZETCQYMHSA-P
XLogP-4.68
TPSA112.02 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 5-4.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[(3S)-3-{[(3S)-3-ammonio-3-carboxylatopropyl]ammonio}-3-carboxylatopropyl]azetidinium-2-carboxylate
CID 49852318
(2S)-4-acetamido-2-ammoniobutanoate
CID 46878484
Carboxynorspermidine
CID 70678631
2-Amino-4-(methylamino)butanoic acid
CID 21295102
2-Azaniumyl-4-(3-azaniumylpropylazaniumyl)butanoate
CID 77908549
(S,S,S)-nicotianamine monoanion
CID 53477635
Carboxynorspermidine(2+)
CID 70678630
Carboxyaminopropylagmatine
CID 170835709
CID 58715057
CID 58715057
2-Amino-4-(3-aminopropylamino)butanoic acid
CID 44229223
(2S)-2-amino-4-(4-aminobutylamino)butyric acid
CID 70678731
2-Amino-4-(2-fluoroethylamino)butanoic acid
CID 179070615

Frequently Asked Questions

What is the IUPAC name of (2S)-2-azaniumyl-4-(4-azaniumylbutylazaniumyl)butanoate?
The IUPAC name of (2S)-2-azaniumyl-4-(4-azaniumylbutylazaniumyl)butanoate (CID 70678730) is (2S)-2-azaniumyl-4-(4-azaniumylbutylazaniumyl)butanoate.
What is the SMILES notation for (2S)-2-azaniumyl-4-(4-azaniumylbutylazaniumyl)butanoate?
The canonical SMILES for (2S)-2-azaniumyl-4-(4-azaniumylbutylazaniumyl)butanoate is [NH3+]CCCC[NH2+]CC[C@H]([NH3+])C(=O)[O-].
What is the InChIKey of (2S)-2-azaniumyl-4-(4-azaniumylbutylazaniumyl)butanoate?
The InChIKey is ICLFWLHIBPQMFT-ZETCQYMHSA-P. The full InChI is InChI=1S/C8H19N3O2/c9-4-1-2-5-11-6-3-7(10)8(12)13/h7,11H,1-6,9-10H2,(H,12,13)/p+2/t7-/m0/s1.
What are the key properties of (2S)-2-azaniumyl-4-(4-azaniumylbutylazaniumyl)butanoate?
(2S)-2-azaniumyl-4-(4-azaniumylbutylazaniumyl)butanoate has a molecular weight of 191.27 g/mol, XLogP of -4.68, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-azaniumyl-4-(4-azaniumylbutylazaniumyl)butanoate is sourced from PubChem (CID 70678730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).