2-amino-4-[[amino-(2-propan-2-yloxyethylamino)methylidene]amino]butanoic acid

C10H22N4O3 — CID 72815086

IUPAC2-amino-4-[[amino-(2-propan-2-yloxyethylamino)methylidene]amino]butanoic acid
SMILESCC(C)OCCN/C(N)=N/CCC(N)C(=O)O
InChIInChI=1S/C10H22N4O3/c1-7(2)17-6-5-14-10(12)13-4-3-8(11)9(15)16/h7-8H,3-6,11H2,1-2H3,(H,15,16)(H3,12,13,14)
InChIKeyJEJNUEMFGJGVEA-UHFFFAOYSA-N
MW246.31 g/mol
LogP-0.88
Rot. Bonds8

About 2-amino-4-[[amino-(2-propan-2-yloxyethylamino)methylidene]amino]butanoic acid

2-amino-4-[[amino-(2-propan-2-yloxyethylamino)methylidene]amino]butanoic acid (PubChem CID 72815086) has the molecular formula C10H22N4O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is 2-amino-4-[[amino-(2-propan-2-yloxyethylamino)methylidene]amino]butanoic acid.

Molecular Properties

Compound Name2-amino-4-[[amino-(2-propan-2-yloxyethylamino)methylidene]amino]butanoic acid
PubChem CID72815086
Molecular FormulaC10H22N4O3
Molecular Weight246.31 g/mol
Exact Mass246.17
IUPAC Name2-amino-4-[[amino-(2-propan-2-yloxyethylamino)methylidene]amino]butanoic acid
SMILESCC(C)OCCN/C(N)=N/CCC(N)C(=O)O
InChIInChI=1S/C10H22N4O3/c1-7(2)17-6-5-14-10(12)13-4-3-8(11)9(15)16/h7-8H,3-6,11H2,1-2H3,(H,15,16)(H3,12,13,14)
InChIKeyJEJNUEMFGJGVEA-UHFFFAOYSA-N
XLogP-0.88
TPSA122.96 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 5-0.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-4-[[amino(ethylamino)methylidene]amino]butanoic acid
CID 11286925
2-amino-4-[[amino-[2-(dimethylamino)ethylamino]methylidene]amino]butanoic acid
CID 73080078
propan-2-yl 2-amino-4-[[amino-(2-methoxyethylamino)methylidene]amino]butanoate
CID 73080289
2-hexyl-1-(2-propan-2-yloxyethyl)guanidine;hydroiodide
CID 110032724
2-propan-2-yloxyethylurea
CID 22179539
butyl 2-amino-4-[[amino-(2-methoxyethylamino)methylidene]amino]butanoate
CID 72796651
(2R)-2-amino-5-[[amino(ethylamino)methylidene]amino]pentanoic acid
CID 10798159
(2S)-2-amino-4-[[N'-(2,2-dimethylpropyl)carbamimidoyl]amino]butanoic acid
CID 11390594
(2S)-2-amino-4-(diaminomethylideneamino)butanoic acid
CID 11389551
(2R)-2-amino-3-methyl-N-(2-propan-2-yloxyethyl)butanamide
CID 104761131
(2S)-2-amino-5-[[amino-(prop-2-ynylamino)methylidene]amino]pentanoic acid
CID 135512453
1-butyl-2-(4-propan-2-yloxybutyl)guanidine;hydroiodide
CID 110029189

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[[amino-(2-propan-2-yloxyethylamino)methylidene]amino]butanoic acid?
The IUPAC name of 2-amino-4-[[amino-(2-propan-2-yloxyethylamino)methylidene]amino]butanoic acid (CID 72815086) is 2-amino-4-[[amino-(2-propan-2-yloxyethylamino)methylidene]amino]butanoic acid.
What is the SMILES notation for 2-amino-4-[[amino-(2-propan-2-yloxyethylamino)methylidene]amino]butanoic acid?
The canonical SMILES for 2-amino-4-[[amino-(2-propan-2-yloxyethylamino)methylidene]amino]butanoic acid is CC(C)OCCN/C(N)=N/CCC(N)C(=O)O.
What is the InChIKey of 2-amino-4-[[amino-(2-propan-2-yloxyethylamino)methylidene]amino]butanoic acid?
The InChIKey is JEJNUEMFGJGVEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22N4O3/c1-7(2)17-6-5-14-10(12)13-4-3-8(11)9(15)16/h7-8H,3-6,11H2,1-2H3,(H,15,16)(H3,12,13,14).
What are the key properties of 2-amino-4-[[amino-(2-propan-2-yloxyethylamino)methylidene]amino]butanoic acid?
2-amino-4-[[amino-(2-propan-2-yloxyethylamino)methylidene]amino]butanoic acid has a molecular weight of 246.31 g/mol, XLogP of -0.88, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[[amino-(2-propan-2-yloxyethylamino)methylidene]amino]butanoic acid is sourced from PubChem (CID 72815086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).