methyl 2-[amino(3-methylbut-2-enoyl)amino]acetate

C8H14N2O3 — CID 118687110

IUPACmethyl 2-[amino(3-methylbut-2-enoyl)amino]acetate
SMILESCOC(=O)CN(N)C(=O)C=C(C)C
InChIInChI=1S/C8H14N2O3/c1-6(2)4-7(11)10(9)5-8(12)13-3/h4H,5,9H2,1-3H3
InChIKeyNGIHFWJRIICYFM-UHFFFAOYSA-N
MW186.21 g/mol
LogP-0.17
Rot. Bonds3

About methyl 2-[amino(3-methylbut-2-enoyl)amino]acetate

methyl 2-[amino(3-methylbut-2-enoyl)amino]acetate (PubChem CID 118687110) has the molecular formula C8H14N2O3 and a molecular weight of 186.21 g/mol. Its IUPAC name is methyl 2-[amino(3-methylbut-2-enoyl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[amino(3-methylbut-2-enoyl)amino]acetate
PubChem CID118687110
Molecular FormulaC8H14N2O3
Molecular Weight186.21 g/mol
Exact Mass186.10
IUPAC Namemethyl 2-[amino(3-methylbut-2-enoyl)amino]acetate
SMILESCOC(=O)CN(N)C(=O)C=C(C)C
InChIInChI=1S/C8H14N2O3/c1-6(2)4-7(11)10(9)5-8(12)13-3/h4H,5,9H2,1-3H3
InChIKeyNGIHFWJRIICYFM-UHFFFAOYSA-N
XLogP-0.17
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[amino(3-methylbut-2-enoyl)amino]acetate?
The IUPAC name of methyl 2-[amino(3-methylbut-2-enoyl)amino]acetate (CID 118687110) is methyl 2-[amino(3-methylbut-2-enoyl)amino]acetate.
What is the SMILES notation for methyl 2-[amino(3-methylbut-2-enoyl)amino]acetate?
The canonical SMILES for methyl 2-[amino(3-methylbut-2-enoyl)amino]acetate is COC(=O)CN(N)C(=O)C=C(C)C.
What is the InChIKey of methyl 2-[amino(3-methylbut-2-enoyl)amino]acetate?
The InChIKey is NGIHFWJRIICYFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O3/c1-6(2)4-7(11)10(9)5-8(12)13-3/h4H,5,9H2,1-3H3.
What are the key properties of methyl 2-[amino(3-methylbut-2-enoyl)amino]acetate?
methyl 2-[amino(3-methylbut-2-enoyl)amino]acetate has a molecular weight of 186.21 g/mol, XLogP of -0.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[amino(3-methylbut-2-enoyl)amino]acetate is sourced from PubChem (CID 118687110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).