tert-butyl 2-amino-4-(2-methylprop-2-enoylamino)butanoate

C12H22N2O3 — CID 89350608

IUPACtert-butyl 2-amino-4-(2-methylprop-2-enoylamino)butanoate
SMILESC=C(C)C(=O)NCCC(N)C(=O)OC(C)(C)C
InChIInChI=1S/C12H22N2O3/c1-8(2)10(15)14-7-6-9(13)11(16)17-12(3,4)5/h9H,1,6-7,13H2,2-5H3,(H,14,15)
InChIKeyAWRLEXQNWFAMJM-UHFFFAOYSA-N
MW242.32 g/mol
LogP0.74
Rot. Bonds5

About tert-butyl 2-amino-4-(2-methylprop-2-enoylamino)butanoate

tert-butyl 2-amino-4-(2-methylprop-2-enoylamino)butanoate (PubChem CID 89350608) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is tert-butyl 2-amino-4-(2-methylprop-2-enoylamino)butanoate.

Molecular Properties

Compound Nametert-butyl 2-amino-4-(2-methylprop-2-enoylamino)butanoate
PubChem CID89350608
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Nametert-butyl 2-amino-4-(2-methylprop-2-enoylamino)butanoate
SMILESC=C(C)C(=O)NCCC(N)C(=O)OC(C)(C)C
InChIInChI=1S/C12H22N2O3/c1-8(2)10(15)14-7-6-9(13)11(16)17-12(3,4)5/h9H,1,6-7,13H2,2-5H3,(H,14,15)
InChIKeyAWRLEXQNWFAMJM-UHFFFAOYSA-N
XLogP0.74
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.74
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-4-(2-methylprop-2-enoylamino)butanoate?
The IUPAC name of tert-butyl 2-amino-4-(2-methylprop-2-enoylamino)butanoate (CID 89350608) is tert-butyl 2-amino-4-(2-methylprop-2-enoylamino)butanoate.
What is the SMILES notation for tert-butyl 2-amino-4-(2-methylprop-2-enoylamino)butanoate?
The canonical SMILES for tert-butyl 2-amino-4-(2-methylprop-2-enoylamino)butanoate is C=C(C)C(=O)NCCC(N)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-amino-4-(2-methylprop-2-enoylamino)butanoate?
The InChIKey is AWRLEXQNWFAMJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-8(2)10(15)14-7-6-9(13)11(16)17-12(3,4)5/h9H,1,6-7,13H2,2-5H3,(H,14,15).
What are the key properties of tert-butyl 2-amino-4-(2-methylprop-2-enoylamino)butanoate?
tert-butyl 2-amino-4-(2-methylprop-2-enoylamino)butanoate has a molecular weight of 242.32 g/mol, XLogP of 0.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-amino-4-(2-methylprop-2-enoylamino)butanoate is sourced from PubChem (CID 89350608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).