tert-butyl 2-amino-3-(2-methylprop-2-enoylamino)propanoate

C11H20N2O3 — CID 154597592

IUPACtert-butyl 2-amino-3-(2-methylprop-2-enoylamino)propanoate
SMILESC=C(C)C(=O)NCC(N)C(=O)OC(C)(C)C
InChIInChI=1S/C11H20N2O3/c1-7(2)9(14)13-6-8(12)10(15)16-11(3,4)5/h8H,1,6,12H2,2-5H3,(H,13,14)
InChIKeyGBLSWXUAUDQDER-UHFFFAOYSA-N
MW228.29 g/mol
LogP0.35
Rot. Bonds4

About tert-butyl 2-amino-3-(2-methylprop-2-enoylamino)propanoate

tert-butyl 2-amino-3-(2-methylprop-2-enoylamino)propanoate (PubChem CID 154597592) has the molecular formula C11H20N2O3 and a molecular weight of 228.29 g/mol. Its IUPAC name is tert-butyl 2-amino-3-(2-methylprop-2-enoylamino)propanoate.

Molecular Properties

Compound Nametert-butyl 2-amino-3-(2-methylprop-2-enoylamino)propanoate
PubChem CID154597592
Molecular FormulaC11H20N2O3
Molecular Weight228.29 g/mol
Exact Mass228.15
IUPAC Nametert-butyl 2-amino-3-(2-methylprop-2-enoylamino)propanoate
SMILESC=C(C)C(=O)NCC(N)C(=O)OC(C)(C)C
InChIInChI=1S/C11H20N2O3/c1-7(2)9(14)13-6-8(12)10(15)16-11(3,4)5/h8H,1,6,12H2,2-5H3,(H,13,14)
InChIKeyGBLSWXUAUDQDER-UHFFFAOYSA-N
XLogP0.35
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-3-(2-methylprop-2-enoylamino)propanoate?
The IUPAC name of tert-butyl 2-amino-3-(2-methylprop-2-enoylamino)propanoate (CID 154597592) is tert-butyl 2-amino-3-(2-methylprop-2-enoylamino)propanoate.
What is the SMILES notation for tert-butyl 2-amino-3-(2-methylprop-2-enoylamino)propanoate?
The canonical SMILES for tert-butyl 2-amino-3-(2-methylprop-2-enoylamino)propanoate is C=C(C)C(=O)NCC(N)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-amino-3-(2-methylprop-2-enoylamino)propanoate?
The InChIKey is GBLSWXUAUDQDER-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3/c1-7(2)9(14)13-6-8(12)10(15)16-11(3,4)5/h8H,1,6,12H2,2-5H3,(H,13,14).
What are the key properties of tert-butyl 2-amino-3-(2-methylprop-2-enoylamino)propanoate?
tert-butyl 2-amino-3-(2-methylprop-2-enoylamino)propanoate has a molecular weight of 228.29 g/mol, XLogP of 0.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-amino-3-(2-methylprop-2-enoylamino)propanoate is sourced from PubChem (CID 154597592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).