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

C11H20N2O3 — CID 118686896

IUPACmethyl 2-[amino(3-methylbut-2-enoyl)amino]-3-methylbutanoate
SMILESCOC(=O)C(C(C)C)N(N)C(=O)C=C(C)C
InChIInChI=1S/C11H20N2O3/c1-7(2)6-9(14)13(12)10(8(3)4)11(15)16-5/h6,8,10H,12H2,1-5H3
InChIKeyLLCYFSNHDZYEFE-UHFFFAOYSA-N
MW228.29 g/mol
LogP0.85
Rot. Bonds4

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

methyl 2-[amino(3-methylbut-2-enoyl)amino]-3-methylbutanoate (PubChem CID 118686896) has the molecular formula C11H20N2O3 and a molecular weight of 228.29 g/mol. Its IUPAC name is methyl 2-[amino(3-methylbut-2-enoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[amino(3-methylbut-2-enoyl)amino]-3-methylbutanoate
PubChem CID118686896
Molecular FormulaC11H20N2O3
Molecular Weight228.29 g/mol
Exact Mass228.15
IUPAC Namemethyl 2-[amino(3-methylbut-2-enoyl)amino]-3-methylbutanoate
SMILESCOC(=O)C(C(C)C)N(N)C(=O)C=C(C)C
InChIInChI=1S/C11H20N2O3/c1-7(2)6-9(14)13(12)10(8(3)4)11(15)16-5/h6,8,10H,12H2,1-5H3
InChIKeyLLCYFSNHDZYEFE-UHFFFAOYSA-N
XLogP0.85
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 50.85
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]-3-methylbutanoate?
The IUPAC name of methyl 2-[amino(3-methylbut-2-enoyl)amino]-3-methylbutanoate (CID 118686896) is methyl 2-[amino(3-methylbut-2-enoyl)amino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[amino(3-methylbut-2-enoyl)amino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[amino(3-methylbut-2-enoyl)amino]-3-methylbutanoate is COC(=O)C(C(C)C)N(N)C(=O)C=C(C)C.
What is the InChIKey of methyl 2-[amino(3-methylbut-2-enoyl)amino]-3-methylbutanoate?
The InChIKey is LLCYFSNHDZYEFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3/c1-7(2)6-9(14)13(12)10(8(3)4)11(15)16-5/h6,8,10H,12H2,1-5H3.
What are the key properties of methyl 2-[amino(3-methylbut-2-enoyl)amino]-3-methylbutanoate?
methyl 2-[amino(3-methylbut-2-enoyl)amino]-3-methylbutanoate has a molecular weight of 228.29 g/mol, XLogP of 0.85, 4 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]-3-methylbutanoate is sourced from PubChem (CID 118686896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).