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

C9H16N2O3 — CID 118687109

IUPACmethyl 3-[amino(3-methylbut-2-enoyl)amino]propanoate
SMILESCOC(=O)CCN(N)C(=O)C=C(C)C
InChIInChI=1S/C9H16N2O3/c1-7(2)6-8(12)11(10)5-4-9(13)14-3/h6H,4-5,10H2,1-3H3
InChIKeyDSYGZCLVESPNDK-UHFFFAOYSA-N
MW200.24 g/mol
LogP0.22
Rot. Bonds4

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

methyl 3-[amino(3-methylbut-2-enoyl)amino]propanoate (PubChem CID 118687109) has the molecular formula C9H16N2O3 and a molecular weight of 200.24 g/mol. Its IUPAC name is methyl 3-[amino(3-methylbut-2-enoyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[amino(3-methylbut-2-enoyl)amino]propanoate
PubChem CID118687109
Molecular FormulaC9H16N2O3
Molecular Weight200.24 g/mol
Exact Mass200.12
IUPAC Namemethyl 3-[amino(3-methylbut-2-enoyl)amino]propanoate
SMILESCOC(=O)CCN(N)C(=O)C=C(C)C
InChIInChI=1S/C9H16N2O3/c1-7(2)6-8(12)11(10)5-4-9(13)14-3/h6H,4-5,10H2,1-3H3
InChIKeyDSYGZCLVESPNDK-UHFFFAOYSA-N
XLogP0.22
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 50.22
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 3-[amino(3-methylbut-2-enoyl)amino]propanoate?
The IUPAC name of methyl 3-[amino(3-methylbut-2-enoyl)amino]propanoate (CID 118687109) is methyl 3-[amino(3-methylbut-2-enoyl)amino]propanoate.
What is the SMILES notation for methyl 3-[amino(3-methylbut-2-enoyl)amino]propanoate?
The canonical SMILES for methyl 3-[amino(3-methylbut-2-enoyl)amino]propanoate is COC(=O)CCN(N)C(=O)C=C(C)C.
What is the InChIKey of methyl 3-[amino(3-methylbut-2-enoyl)amino]propanoate?
The InChIKey is DSYGZCLVESPNDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O3/c1-7(2)6-8(12)11(10)5-4-9(13)14-3/h6H,4-5,10H2,1-3H3.
What are the key properties of methyl 3-[amino(3-methylbut-2-enoyl)amino]propanoate?
methyl 3-[amino(3-methylbut-2-enoyl)amino]propanoate has a molecular weight of 200.24 g/mol, XLogP of 0.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[amino(3-methylbut-2-enoyl)amino]propanoate is sourced from PubChem (CID 118687109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).