3-methylbut-3-enyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C13H23NO4 — CID 134855969

IUPAC3-methylbut-3-enyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESC=C(C)CCOC(=O)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO4/c1-9(2)7-8-17-11(15)10(3)14-12(16)18-13(4,5)6/h10H,1,7-8H2,2-6H3,(H,14,16)/t10-/m0/s1
InChIKeyJDBVOWHNPYTWBW-JTQLQIEISA-N
MW257.33 g/mol
LogP2.41
Rot. Bonds5

About 3-methylbut-3-enyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

3-methylbut-3-enyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 134855969) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is 3-methylbut-3-enyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Name3-methylbut-3-enyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID134855969
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name3-methylbut-3-enyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESC=C(C)CCOC(=O)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO4/c1-9(2)7-8-17-11(15)10(3)14-12(16)18-13(4,5)6/h10H,1,7-8H2,2-6H3,(H,14,16)/t10-/m0/s1
InChIKeyJDBVOWHNPYTWBW-JTQLQIEISA-N
XLogP2.41
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methylbut-3-enyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of 3-methylbut-3-enyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 134855969) is 3-methylbut-3-enyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for 3-methylbut-3-enyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for 3-methylbut-3-enyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is C=C(C)CCOC(=O)[C@H](C)NC(=O)OC(C)(C)C.
What is the InChIKey of 3-methylbut-3-enyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is JDBVOWHNPYTWBW-JTQLQIEISA-N. The full InChI is InChI=1S/C13H23NO4/c1-9(2)7-8-17-11(15)10(3)14-12(16)18-13(4,5)6/h10H,1,7-8H2,2-6H3,(H,14,16)/t10-/m0/s1.
What are the key properties of 3-methylbut-3-enyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
3-methylbut-3-enyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 257.33 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbut-3-enyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 134855969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).