methyl 2-amino-3-(1H-imidazol-5-yl)butanoate

C8H13N3O2 — CID 10397464

IUPACmethyl 2-amino-3-(1H-imidazol-5-yl)butanoate
SMILESCOC(=O)C(N)C(C)c1cnc[nH]1
InChIInChI=1S/C8H13N3O2/c1-5(6-3-10-4-11-6)7(9)8(12)13-2/h3-5,7H,9H2,1-2H3,(H,10,11)
InChIKeyRBBQPXMYKYGYEN-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.01
Rot. Bonds3

About methyl 2-amino-3-(1H-imidazol-5-yl)butanoate

methyl 2-amino-3-(1H-imidazol-5-yl)butanoate (PubChem CID 10397464) has the molecular formula C8H13N3O2 and a molecular weight of 183.21 g/mol. Its IUPAC name is methyl 2-amino-3-(1H-imidazol-5-yl)butanoate.

Molecular Properties

Compound Namemethyl 2-amino-3-(1H-imidazol-5-yl)butanoate
PubChem CID10397464
Molecular FormulaC8H13N3O2
Molecular Weight183.21 g/mol
Exact Mass183.10
IUPAC Namemethyl 2-amino-3-(1H-imidazol-5-yl)butanoate
SMILESCOC(=O)C(N)C(C)c1cnc[nH]1
InChIInChI=1S/C8H13N3O2/c1-5(6-3-10-4-11-6)7(9)8(12)13-2/h3-5,7H,9H2,1-2H3,(H,10,11)
InChIKeyRBBQPXMYKYGYEN-UHFFFAOYSA-N
XLogP0.01
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-(1H-imidazol-5-yl)butanoate?
The IUPAC name of methyl 2-amino-3-(1H-imidazol-5-yl)butanoate (CID 10397464) is methyl 2-amino-3-(1H-imidazol-5-yl)butanoate.
What is the SMILES notation for methyl 2-amino-3-(1H-imidazol-5-yl)butanoate?
The canonical SMILES for methyl 2-amino-3-(1H-imidazol-5-yl)butanoate is COC(=O)C(N)C(C)c1cnc[nH]1.
What is the InChIKey of methyl 2-amino-3-(1H-imidazol-5-yl)butanoate?
The InChIKey is RBBQPXMYKYGYEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2/c1-5(6-3-10-4-11-6)7(9)8(12)13-2/h3-5,7H,9H2,1-2H3,(H,10,11).
What are the key properties of methyl 2-amino-3-(1H-imidazol-5-yl)butanoate?
methyl 2-amino-3-(1H-imidazol-5-yl)butanoate has a molecular weight of 183.21 g/mol, XLogP of 0.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-(1H-imidazol-5-yl)butanoate is sourced from PubChem (CID 10397464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).