ethyl 2-amino-3-(2-methylprop-2-enylamino)-3-oxopropanoate

C9H16N2O3 — CID 114617071

IUPACethyl 2-amino-3-(2-methylprop-2-enylamino)-3-oxopropanoate
SMILESC=C(C)CNC(=O)C(N)C(=O)OCC
InChIInChI=1S/C9H16N2O3/c1-4-14-9(13)7(10)8(12)11-5-6(2)3/h7H,2,4-5,10H2,1,3H3,(H,11,12)
InChIKeyJWOUVWUIJQLNRP-UHFFFAOYSA-N
MW200.24 g/mol
LogP-0.43
Rot. Bonds5

About ethyl 2-amino-3-(2-methylprop-2-enylamino)-3-oxopropanoate

ethyl 2-amino-3-(2-methylprop-2-enylamino)-3-oxopropanoate (PubChem CID 114617071) has the molecular formula C9H16N2O3 and a molecular weight of 200.24 g/mol. Its IUPAC name is ethyl 2-amino-3-(2-methylprop-2-enylamino)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 2-amino-3-(2-methylprop-2-enylamino)-3-oxopropanoate
PubChem CID114617071
Molecular FormulaC9H16N2O3
Molecular Weight200.24 g/mol
Exact Mass200.12
IUPAC Nameethyl 2-amino-3-(2-methylprop-2-enylamino)-3-oxopropanoate
SMILESC=C(C)CNC(=O)C(N)C(=O)OCC
InChIInChI=1S/C9H16N2O3/c1-4-14-9(13)7(10)8(12)11-5-6(2)3/h7H,2,4-5,10H2,1,3H3,(H,11,12)
InChIKeyJWOUVWUIJQLNRP-UHFFFAOYSA-N
XLogP-0.43
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 5-0.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-(2-methylprop-2-enylamino)-3-oxopropanoate?
The IUPAC name of ethyl 2-amino-3-(2-methylprop-2-enylamino)-3-oxopropanoate (CID 114617071) is ethyl 2-amino-3-(2-methylprop-2-enylamino)-3-oxopropanoate.
What is the SMILES notation for ethyl 2-amino-3-(2-methylprop-2-enylamino)-3-oxopropanoate?
The canonical SMILES for ethyl 2-amino-3-(2-methylprop-2-enylamino)-3-oxopropanoate is C=C(C)CNC(=O)C(N)C(=O)OCC.
What is the InChIKey of ethyl 2-amino-3-(2-methylprop-2-enylamino)-3-oxopropanoate?
The InChIKey is JWOUVWUIJQLNRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O3/c1-4-14-9(13)7(10)8(12)11-5-6(2)3/h7H,2,4-5,10H2,1,3H3,(H,11,12).
What are the key properties of ethyl 2-amino-3-(2-methylprop-2-enylamino)-3-oxopropanoate?
ethyl 2-amino-3-(2-methylprop-2-enylamino)-3-oxopropanoate has a molecular weight of 200.24 g/mol, XLogP of -0.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-(2-methylprop-2-enylamino)-3-oxopropanoate is sourced from PubChem (CID 114617071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).