propan-2-yl 2-amino-4-[[amino-(2-methoxyethylamino)methylidene]amino]butanoate

C11H24N4O3 — CID 73080289

IUPACpropan-2-yl 2-amino-4-[[amino-(2-methoxyethylamino)methylidene]amino]butanoate
SMILESCOCCN/C(N)=N/CCC(N)C(=O)OC(C)C
InChIInChI=1S/C11H24N4O3/c1-8(2)18-10(16)9(12)4-5-14-11(13)15-6-7-17-3/h8-9H,4-7,12H2,1-3H3,(H3,13,14,15)
InChIKeyVCFBGLVSIRJZEY-UHFFFAOYSA-N
MW260.34 g/mol
LogP-0.79
Rot. Bonds8

About propan-2-yl 2-amino-4-[[amino-(2-methoxyethylamino)methylidene]amino]butanoate

propan-2-yl 2-amino-4-[[amino-(2-methoxyethylamino)methylidene]amino]butanoate (PubChem CID 73080289) has the molecular formula C11H24N4O3 and a molecular weight of 260.34 g/mol. Its IUPAC name is propan-2-yl 2-amino-4-[[amino-(2-methoxyethylamino)methylidene]amino]butanoate.

Molecular Properties

Compound Namepropan-2-yl 2-amino-4-[[amino-(2-methoxyethylamino)methylidene]amino]butanoate
PubChem CID73080289
Molecular FormulaC11H24N4O3
Molecular Weight260.34 g/mol
Exact Mass260.18
IUPAC Namepropan-2-yl 2-amino-4-[[amino-(2-methoxyethylamino)methylidene]amino]butanoate
SMILESCOCCN/C(N)=N/CCC(N)C(=O)OC(C)C
InChIInChI=1S/C11H24N4O3/c1-8(2)18-10(16)9(12)4-5-14-11(13)15-6-7-17-3/h8-9H,4-7,12H2,1-3H3,(H3,13,14,15)
InChIKeyVCFBGLVSIRJZEY-UHFFFAOYSA-N
XLogP-0.79
TPSA111.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 5-0.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

butyl 2-amino-4-[[amino-(2-methoxyethylamino)methylidene]amino]butanoate
CID 72796651
2-amino-4-[[amino-(2-propan-2-yloxyethylamino)methylidene]amino]butanoic acid
CID 72815086
(2S)-2-amino-5-[[amino-(2-methoxyethylamino)methylidene]amino]-N-methylpentanamide
CID 11160923
(2-methoxyphenyl)methyl (2S)-2-amino-4-[[amino-(2-methoxyethylamino)methylidene]amino]butanoate
CID 66999238
2-[2-(2-methoxyethoxy)ethyl]-1-(2-methoxyethyl)guanidine
CID 110918294
2-(3-ethoxy-4-methylpentyl)-1-(2-methoxyethyl)guanidine
CID 111542686
(2S)-2-amino-5-[[amino-(2-methoxyethylamino)methylidene]amino]-N-methylsulfonylpentanamide
CID 122382582
methyl 3-[[amino-(2-methoxyethylamino)methylidene]amino]-2-methylpropanoate
CID 110930535
1-(2-methoxyethyl)-2-(7-methyloctyl)guanidine;hydroiodide
CID 110925122
2-(5-methoxypentyl)-1-(3-methylbutyl)guanidine
CID 111087551
2-amino-N-(2-methoxyethyl)propanamide
CID 24703832
2-[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide
CID 111037070

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-amino-4-[[amino-(2-methoxyethylamino)methylidene]amino]butanoate?
The IUPAC name of propan-2-yl 2-amino-4-[[amino-(2-methoxyethylamino)methylidene]amino]butanoate (CID 73080289) is propan-2-yl 2-amino-4-[[amino-(2-methoxyethylamino)methylidene]amino]butanoate.
What is the SMILES notation for propan-2-yl 2-amino-4-[[amino-(2-methoxyethylamino)methylidene]amino]butanoate?
The canonical SMILES for propan-2-yl 2-amino-4-[[amino-(2-methoxyethylamino)methylidene]amino]butanoate is COCCN/C(N)=N/CCC(N)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-amino-4-[[amino-(2-methoxyethylamino)methylidene]amino]butanoate?
The InChIKey is VCFBGLVSIRJZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24N4O3/c1-8(2)18-10(16)9(12)4-5-14-11(13)15-6-7-17-3/h8-9H,4-7,12H2,1-3H3,(H3,13,14,15).
What are the key properties of propan-2-yl 2-amino-4-[[amino-(2-methoxyethylamino)methylidene]amino]butanoate?
propan-2-yl 2-amino-4-[[amino-(2-methoxyethylamino)methylidene]amino]butanoate has a molecular weight of 260.34 g/mol, XLogP of -0.79, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-amino-4-[[amino-(2-methoxyethylamino)methylidene]amino]butanoate is sourced from PubChem (CID 73080289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).