[(2S)-1-(ethylamino)-2-hydroxy-1-oxohexan-2-yl] prop-2-enoate

C11H19NO4 — CID 57038144

IUPAC[(2S)-1-(ethylamino)-2-hydroxy-1-oxohexan-2-yl] prop-2-enoate
SMILESC=CC(=O)O[C@@](O)(CCCC)C(=O)NCC
InChIInChI=1S/C11H19NO4/c1-4-7-8-11(15,10(14)12-6-3)16-9(13)5-2/h5,15H,2,4,6-8H2,1,3H3,(H,12,14)/t11-/m0/s1
InChIKeyDVXMSRVDSQHUBI-NSHDSACASA-N
MW229.28 g/mol
LogP0.73
Rot. Bonds7

About [(2S)-1-(ethylamino)-2-hydroxy-1-oxohexan-2-yl] prop-2-enoate

[(2S)-1-(ethylamino)-2-hydroxy-1-oxohexan-2-yl] prop-2-enoate (PubChem CID 57038144) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is [(2S)-1-(ethylamino)-2-hydroxy-1-oxohexan-2-yl] prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-(ethylamino)-2-hydroxy-1-oxohexan-2-yl] prop-2-enoate
PubChem CID57038144
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Name[(2S)-1-(ethylamino)-2-hydroxy-1-oxohexan-2-yl] prop-2-enoate
SMILESC=CC(=O)O[C@@](O)(CCCC)C(=O)NCC
InChIInChI=1S/C11H19NO4/c1-4-7-8-11(15,10(14)12-6-3)16-9(13)5-2/h5,15H,2,4,6-8H2,1,3H3,(H,12,14)/t11-/m0/s1
InChIKeyDVXMSRVDSQHUBI-NSHDSACASA-N
XLogP0.73
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[1-(Ethylamino)-2-hydroxy-1-oxohexan-2-yl] prop-2-enoate
CID 53781952
2-(6-Hydroxyhexanoylamino)ethyl prop-2-enoate
CID 54161657
[1-(Ethylamino)-5-hydroxy-1-oxopentan-2-yl] prop-2-enoate
CID 54519937
[1-(Ethylamino)-6-hydroxy-1-oxohexan-2-yl] prop-2-enoate
CID 88054359
[1-(Ethylamino)-2-hydroxy-1-oxopentan-2-yl] prop-2-enoate
CID 88258389
[1-(Ethylamino)-2-hydroxy-1-oxobutan-2-yl] prop-2-enoate
CID 88259030
[1-(Ethylamino)-1-oxohexan-2-yl] prop-2-enoate
CID 91026997

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(ethylamino)-2-hydroxy-1-oxohexan-2-yl] prop-2-enoate?
The IUPAC name of [(2S)-1-(ethylamino)-2-hydroxy-1-oxohexan-2-yl] prop-2-enoate (CID 57038144) is [(2S)-1-(ethylamino)-2-hydroxy-1-oxohexan-2-yl] prop-2-enoate.
What is the SMILES notation for [(2S)-1-(ethylamino)-2-hydroxy-1-oxohexan-2-yl] prop-2-enoate?
The canonical SMILES for [(2S)-1-(ethylamino)-2-hydroxy-1-oxohexan-2-yl] prop-2-enoate is C=CC(=O)O[C@@](O)(CCCC)C(=O)NCC.
What is the InChIKey of [(2S)-1-(ethylamino)-2-hydroxy-1-oxohexan-2-yl] prop-2-enoate?
The InChIKey is DVXMSRVDSQHUBI-NSHDSACASA-N. The full InChI is InChI=1S/C11H19NO4/c1-4-7-8-11(15,10(14)12-6-3)16-9(13)5-2/h5,15H,2,4,6-8H2,1,3H3,(H,12,14)/t11-/m0/s1.
What are the key properties of [(2S)-1-(ethylamino)-2-hydroxy-1-oxohexan-2-yl] prop-2-enoate?
[(2S)-1-(ethylamino)-2-hydroxy-1-oxohexan-2-yl] prop-2-enoate has a molecular weight of 229.28 g/mol, XLogP of 0.73, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(ethylamino)-2-hydroxy-1-oxohexan-2-yl] prop-2-enoate is sourced from PubChem (CID 57038144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).