tert-butyl (2S)-3-methyl-2-(prop-2-enoylamino)butanoate

C12H21NO3 — CID 101158530

IUPACtert-butyl (2S)-3-methyl-2-(prop-2-enoylamino)butanoate
SMILESC=CC(=O)N[C@H](C(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C12H21NO3/c1-7-9(14)13-10(8(2)3)11(15)16-12(4,5)6/h7-8,10H,1H2,2-6H3,(H,13,14)/t10-/m0/s1
InChIKeyAIANGNGNRAGRFV-JTQLQIEISA-N
MW227.30 g/mol
LogP1.65
Rot. Bonds4

About tert-butyl (2S)-3-methyl-2-(prop-2-enoylamino)butanoate

tert-butyl (2S)-3-methyl-2-(prop-2-enoylamino)butanoate (PubChem CID 101158530) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is tert-butyl (2S)-3-methyl-2-(prop-2-enoylamino)butanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-methyl-2-(prop-2-enoylamino)butanoate
PubChem CID101158530
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Nametert-butyl (2S)-3-methyl-2-(prop-2-enoylamino)butanoate
SMILESC=CC(=O)N[C@H](C(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C12H21NO3/c1-7-9(14)13-10(8(2)3)11(15)16-12(4,5)6/h7-8,10H,1H2,2-6H3,(H,13,14)/t10-/m0/s1
InChIKeyAIANGNGNRAGRFV-JTQLQIEISA-N
XLogP1.65
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (2S)-3-methyl-2-(prop-2-enoylamino)butanoate?
The IUPAC name of tert-butyl (2S)-3-methyl-2-(prop-2-enoylamino)butanoate (CID 101158530) is tert-butyl (2S)-3-methyl-2-(prop-2-enoylamino)butanoate.
What is the SMILES notation for tert-butyl (2S)-3-methyl-2-(prop-2-enoylamino)butanoate?
The canonical SMILES for tert-butyl (2S)-3-methyl-2-(prop-2-enoylamino)butanoate is C=CC(=O)N[C@H](C(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of tert-butyl (2S)-3-methyl-2-(prop-2-enoylamino)butanoate?
The InChIKey is AIANGNGNRAGRFV-JTQLQIEISA-N. The full InChI is InChI=1S/C12H21NO3/c1-7-9(14)13-10(8(2)3)11(15)16-12(4,5)6/h7-8,10H,1H2,2-6H3,(H,13,14)/t10-/m0/s1.
What are the key properties of tert-butyl (2S)-3-methyl-2-(prop-2-enoylamino)butanoate?
tert-butyl (2S)-3-methyl-2-(prop-2-enoylamino)butanoate has a molecular weight of 227.30 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-methyl-2-(prop-2-enoylamino)butanoate is sourced from PubChem (CID 101158530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).