methyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-(prop-2-enoylamino)propanoate

C11H19NO4 — CID 164601052

IUPACmethyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-(prop-2-enoylamino)propanoate
SMILESC=CC(=O)N[C@@H](COC(C)(C)C)C(=O)OC
InChIInChI=1S/C11H19NO4/c1-6-9(13)12-8(10(14)15-5)7-16-11(2,3)4/h6,8H,1,7H2,2-5H3,(H,12,13)/t8-/m0/s1
InChIKeyVIWCGTVJLANXLO-QMMMGPOBSA-N
MW229.28 g/mol
LogP0.65
Rot. Bonds5

About methyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-(prop-2-enoylamino)propanoate

methyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-(prop-2-enoylamino)propanoate (PubChem CID 164601052) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is methyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-(prop-2-enoylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-(prop-2-enoylamino)propanoate
PubChem CID164601052
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Namemethyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-(prop-2-enoylamino)propanoate
SMILESC=CC(=O)N[C@@H](COC(C)(C)C)C(=O)OC
InChIInChI=1S/C11H19NO4/c1-6-9(13)12-8(10(14)15-5)7-16-11(2,3)4/h6,8H,1,7H2,2-5H3,(H,12,13)/t8-/m0/s1
InChIKeyVIWCGTVJLANXLO-QMMMGPOBSA-N
XLogP0.65
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 50.65
H-Bond Donors ≤ 51
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 methyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-(prop-2-enoylamino)propanoate?
The IUPAC name of methyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-(prop-2-enoylamino)propanoate (CID 164601052) is methyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-(prop-2-enoylamino)propanoate.
What is the SMILES notation for methyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-(prop-2-enoylamino)propanoate?
The canonical SMILES for methyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-(prop-2-enoylamino)propanoate is C=CC(=O)N[C@@H](COC(C)(C)C)C(=O)OC.
What is the InChIKey of methyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-(prop-2-enoylamino)propanoate?
The InChIKey is VIWCGTVJLANXLO-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H19NO4/c1-6-9(13)12-8(10(14)15-5)7-16-11(2,3)4/h6,8H,1,7H2,2-5H3,(H,12,13)/t8-/m0/s1.
What are the key properties of methyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-(prop-2-enoylamino)propanoate?
methyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-(prop-2-enoylamino)propanoate has a molecular weight of 229.28 g/mol, XLogP of 0.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-(prop-2-enoylamino)propanoate is sourced from PubChem (CID 164601052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).