ethyl (2S,3S)-3-methyl-4-oxo-2-(prop-2-enylamino)pentanoate

C11H19NO3 — CID 46919280

IUPACethyl (2S,3S)-3-methyl-4-oxo-2-(prop-2-enylamino)pentanoate
SMILESC=CCN[C@H](C(=O)OCC)[C@H](C)C(C)=O
InChIInChI=1S/C11H19NO3/c1-5-7-12-10(8(3)9(4)13)11(14)15-6-2/h5,8,10,12H,1,6-7H2,2-4H3/t8-,10+/m1/s1
InChIKeyIEHALUHOOBPJKT-SCZZXKLOSA-N
MW213.28 g/mol
LogP0.92
Rot. Bonds7

About ethyl (2S,3S)-3-methyl-4-oxo-2-(prop-2-enylamino)pentanoate

ethyl (2S,3S)-3-methyl-4-oxo-2-(prop-2-enylamino)pentanoate (PubChem CID 46919280) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is ethyl (2S,3S)-3-methyl-4-oxo-2-(prop-2-enylamino)pentanoate.

Molecular Properties

Compound Nameethyl (2S,3S)-3-methyl-4-oxo-2-(prop-2-enylamino)pentanoate
PubChem CID46919280
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Nameethyl (2S,3S)-3-methyl-4-oxo-2-(prop-2-enylamino)pentanoate
SMILESC=CCN[C@H](C(=O)OCC)[C@H](C)C(C)=O
InChIInChI=1S/C11H19NO3/c1-5-7-12-10(8(3)9(4)13)11(14)15-6-2/h5,8,10,12H,1,6-7H2,2-4H3/t8-,10+/m1/s1
InChIKeyIEHALUHOOBPJKT-SCZZXKLOSA-N
XLogP0.92
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 50.92
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 ethyl (2S,3S)-3-methyl-4-oxo-2-(prop-2-enylamino)pentanoate?
The IUPAC name of ethyl (2S,3S)-3-methyl-4-oxo-2-(prop-2-enylamino)pentanoate (CID 46919280) is ethyl (2S,3S)-3-methyl-4-oxo-2-(prop-2-enylamino)pentanoate.
What is the SMILES notation for ethyl (2S,3S)-3-methyl-4-oxo-2-(prop-2-enylamino)pentanoate?
The canonical SMILES for ethyl (2S,3S)-3-methyl-4-oxo-2-(prop-2-enylamino)pentanoate is C=CCN[C@H](C(=O)OCC)[C@H](C)C(C)=O.
What is the InChIKey of ethyl (2S,3S)-3-methyl-4-oxo-2-(prop-2-enylamino)pentanoate?
The InChIKey is IEHALUHOOBPJKT-SCZZXKLOSA-N. The full InChI is InChI=1S/C11H19NO3/c1-5-7-12-10(8(3)9(4)13)11(14)15-6-2/h5,8,10,12H,1,6-7H2,2-4H3/t8-,10+/m1/s1.
What are the key properties of ethyl (2S,3S)-3-methyl-4-oxo-2-(prop-2-enylamino)pentanoate?
ethyl (2S,3S)-3-methyl-4-oxo-2-(prop-2-enylamino)pentanoate has a molecular weight of 213.28 g/mol, XLogP of 0.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-3-methyl-4-oxo-2-(prop-2-enylamino)pentanoate is sourced from PubChem (CID 46919280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).