(2S)-2-azaniumyl-4-(3-azaniumylpropylazaniumyl)butanoate

C7H19N3O2+2 — CID 70678630

IUPAC(2S)-2-azaniumyl-4-(3-azaniumylpropylazaniumyl)butanoate
SMILES[NH3+]CCC[NH2+]CC[C@H]([NH3+])C(=O)[O-]
InChIInChI=1S/C7H17N3O2/c8-3-1-4-10-5-2-6(9)7(11)12/h6,10H,1-5,8-9H2,(H,11,12)/p+2/t6-/m0/s1
InChIKeyKFJYMJZJSUORBX-LURJTMIESA-P
MW177.25 g/mol
LogP-5.07
Rot. Bonds7

About (2S)-2-azaniumyl-4-(3-azaniumylpropylazaniumyl)butanoate

(2S)-2-azaniumyl-4-(3-azaniumylpropylazaniumyl)butanoate (PubChem CID 70678630) has the molecular formula C7H19N3O2+2 and a molecular weight of 177.25 g/mol. Its IUPAC name is (2S)-2-azaniumyl-4-(3-azaniumylpropylazaniumyl)butanoate.

Molecular Properties

Compound Name(2S)-2-azaniumyl-4-(3-azaniumylpropylazaniumyl)butanoate
PubChem CID70678630
Molecular FormulaC7H19N3O2+2
Molecular Weight177.25 g/mol
Exact Mass177.15
IUPAC Name(2S)-2-azaniumyl-4-(3-azaniumylpropylazaniumyl)butanoate
SMILES[NH3+]CCC[NH2+]CC[C@H]([NH3+])C(=O)[O-]
InChIInChI=1S/C7H17N3O2/c8-3-1-4-10-5-2-6(9)7(11)12/h6,10H,1-5,8-9H2,(H,11,12)/p+2/t6-/m0/s1
InChIKeyKFJYMJZJSUORBX-LURJTMIESA-P
XLogP-5.07
TPSA112.02 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.25
LogP ≤ 5-5.07
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

L-2,4-diazaniumylbutyrate
CID 6971272
(2S)-4-acetamido-2-ammoniobutanoate
CID 46878484
Carboxynorspermidine
CID 70678631
2-Amino-4-(methylamino)butanoic acid
CID 21295102
Isoputreanine
CID 171763
2-Azaniumyl-4-(3-azaniumylpropylazaniumyl)butanoate
CID 77908549
Carboxyspermidine(2+)
CID 70678730
L-2,4-diaminobutyrate
CID 5460382
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
(2S)-2-amino-4-(carboxymethylamino)butanoic acid
CID 14354106

Frequently Asked Questions

What is the IUPAC name of (2S)-2-azaniumyl-4-(3-azaniumylpropylazaniumyl)butanoate?
The IUPAC name of (2S)-2-azaniumyl-4-(3-azaniumylpropylazaniumyl)butanoate (CID 70678630) is (2S)-2-azaniumyl-4-(3-azaniumylpropylazaniumyl)butanoate.
What is the SMILES notation for (2S)-2-azaniumyl-4-(3-azaniumylpropylazaniumyl)butanoate?
The canonical SMILES for (2S)-2-azaniumyl-4-(3-azaniumylpropylazaniumyl)butanoate is [NH3+]CCC[NH2+]CC[C@H]([NH3+])C(=O)[O-].
What is the InChIKey of (2S)-2-azaniumyl-4-(3-azaniumylpropylazaniumyl)butanoate?
The InChIKey is KFJYMJZJSUORBX-LURJTMIESA-P. The full InChI is InChI=1S/C7H17N3O2/c8-3-1-4-10-5-2-6(9)7(11)12/h6,10H,1-5,8-9H2,(H,11,12)/p+2/t6-/m0/s1.
What are the key properties of (2S)-2-azaniumyl-4-(3-azaniumylpropylazaniumyl)butanoate?
(2S)-2-azaniumyl-4-(3-azaniumylpropylazaniumyl)butanoate has a molecular weight of 177.25 g/mol, XLogP of -5.07, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-azaniumyl-4-(3-azaniumylpropylazaniumyl)butanoate is sourced from PubChem (CID 70678630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).