3-amino-4-(2-hydroxyethylamino)butanoic acid;azane

C6H17N3O3 — CID 88714646

IUPAC3-amino-4-(2-hydroxyethylamino)butanoic acid;azane
SMILESN.NC(CNCCO)CC(=O)O
InChIInChI=1S/C6H14N2O3.H3N/c7-5(3-6(10)11)4-8-1-2-9;/h5,8-9H,1-4,7H2,(H,10,11);1H3
InChIKeyKPVXPHKUWKFFLK-UHFFFAOYSA-N
MW179.22 g/mol
LogP-1.47
Rot. Bonds6

About 3-amino-4-(2-hydroxyethylamino)butanoic acid;azane

3-amino-4-(2-hydroxyethylamino)butanoic acid;azane (PubChem CID 88714646) has the molecular formula C6H17N3O3 and a molecular weight of 179.22 g/mol. Its IUPAC name is 3-amino-4-(2-hydroxyethylamino)butanoic acid;azane.

Molecular Properties

Compound Name3-amino-4-(2-hydroxyethylamino)butanoic acid;azane
PubChem CID88714646
Molecular FormulaC6H17N3O3
Molecular Weight179.22 g/mol
Exact Mass179.13
IUPAC Name3-amino-4-(2-hydroxyethylamino)butanoic acid;azane
SMILESN.NC(CNCCO)CC(=O)O
InChIInChI=1S/C6H14N2O3.H3N/c7-5(3-6(10)11)4-8-1-2-9;/h5,8-9H,1-4,7H2,(H,10,11);1H3
InChIKeyKPVXPHKUWKFFLK-UHFFFAOYSA-N
XLogP-1.47
TPSA130.58 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 5-1.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(2-hydroxyethylamino)butanoic acid;azane?
The IUPAC name of 3-amino-4-(2-hydroxyethylamino)butanoic acid;azane (CID 88714646) is 3-amino-4-(2-hydroxyethylamino)butanoic acid;azane.
What is the SMILES notation for 3-amino-4-(2-hydroxyethylamino)butanoic acid;azane?
The canonical SMILES for 3-amino-4-(2-hydroxyethylamino)butanoic acid;azane is N.NC(CNCCO)CC(=O)O.
What is the InChIKey of 3-amino-4-(2-hydroxyethylamino)butanoic acid;azane?
The InChIKey is KPVXPHKUWKFFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N2O3.H3N/c7-5(3-6(10)11)4-8-1-2-9;/h5,8-9H,1-4,7H2,(H,10,11);1H3.
What are the key properties of 3-amino-4-(2-hydroxyethylamino)butanoic acid;azane?
3-amino-4-(2-hydroxyethylamino)butanoic acid;azane has a molecular weight of 179.22 g/mol, XLogP of -1.47, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(2-hydroxyethylamino)butanoic acid;azane is sourced from PubChem (CID 88714646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).