butyl 2-amino-3-(1-methylimidazol-4-yl)propanoate

C11H19N3O2 — CID 527828

IUPACbutyl 2-amino-3-(1-methylimidazol-4-yl)propanoate
SMILESCCCCOC(=O)C(N)Cc1cn(C)cn1
InChIInChI=1S/C11H19N3O2/c1-3-4-5-16-11(15)10(12)6-9-7-14(2)8-13-9/h7-8,10H,3-6,12H2,1-2H3
InChIKeyIOXBVOOVLMAXMO-UHFFFAOYSA-N
MW225.29 g/mol
LogP0.63
Rot. Bonds6

About butyl 2-amino-3-(1-methylimidazol-4-yl)propanoate

butyl 2-amino-3-(1-methylimidazol-4-yl)propanoate (PubChem CID 527828) has the molecular formula C11H19N3O2 and a molecular weight of 225.29 g/mol. Its IUPAC name is butyl 2-amino-3-(1-methylimidazol-4-yl)propanoate.

Molecular Properties

Compound Namebutyl 2-amino-3-(1-methylimidazol-4-yl)propanoate
PubChem CID527828
Molecular FormulaC11H19N3O2
Molecular Weight225.29 g/mol
Exact Mass225.15
IUPAC Namebutyl 2-amino-3-(1-methylimidazol-4-yl)propanoate
SMILESCCCCOC(=O)C(N)Cc1cn(C)cn1
InChIInChI=1S/C11H19N3O2/c1-3-4-5-16-11(15)10(12)6-9-7-14(2)8-13-9/h7-8,10H,3-6,12H2,1-2H3
InChIKeyIOXBVOOVLMAXMO-UHFFFAOYSA-N
XLogP0.63
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 50.63
H-Bond Donors ≤ 51
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 butyl 2-amino-3-(1-methylimidazol-4-yl)propanoate?
The IUPAC name of butyl 2-amino-3-(1-methylimidazol-4-yl)propanoate (CID 527828) is butyl 2-amino-3-(1-methylimidazol-4-yl)propanoate.
What is the SMILES notation for butyl 2-amino-3-(1-methylimidazol-4-yl)propanoate?
The canonical SMILES for butyl 2-amino-3-(1-methylimidazol-4-yl)propanoate is CCCCOC(=O)C(N)Cc1cn(C)cn1.
What is the InChIKey of butyl 2-amino-3-(1-methylimidazol-4-yl)propanoate?
The InChIKey is IOXBVOOVLMAXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2/c1-3-4-5-16-11(15)10(12)6-9-7-14(2)8-13-9/h7-8,10H,3-6,12H2,1-2H3.
What are the key properties of butyl 2-amino-3-(1-methylimidazol-4-yl)propanoate?
butyl 2-amino-3-(1-methylimidazol-4-yl)propanoate has a molecular weight of 225.29 g/mol, XLogP of 0.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-amino-3-(1-methylimidazol-4-yl)propanoate is sourced from PubChem (CID 527828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).