[(Z,2S)-5-[[(2R)-2-methoxypentan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate

C13H23NO4 — CID 134550169

IUPAC[(Z,2S)-5-[[(2R)-2-methoxypentan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
SMILESCCC(NC(=O)/C=C\[C@H](C)OC(C)=O)[C@@H](C)OC
InChIInChI=1S/C13H23NO4/c1-6-12(10(3)17-5)14-13(16)8-7-9(2)18-11(4)15/h7-10,12H,6H2,1-5H3,(H,14,16)/b8-7-/t9-,10+,12?/m0/s1
InChIKeyKOORTFMNTFLJND-JCNDPGIGSA-N
MW257.33 g/mol
LogP1.42
Rot. Bonds7

About [(Z,2S)-5-[[(2R)-2-methoxypentan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate

[(Z,2S)-5-[[(2R)-2-methoxypentan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate (PubChem CID 134550169) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is [(Z,2S)-5-[[(2R)-2-methoxypentan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate.

Molecular Properties

Compound Name[(Z,2S)-5-[[(2R)-2-methoxypentan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
PubChem CID134550169
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name[(Z,2S)-5-[[(2R)-2-methoxypentan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
SMILESCCC(NC(=O)/C=C\[C@H](C)OC(C)=O)[C@@H](C)OC
InChIInChI=1S/C13H23NO4/c1-6-12(10(3)17-5)14-13(16)8-7-9(2)18-11(4)15/h7-10,12H,6H2,1-5H3,(H,14,16)/b8-7-/t9-,10+,12?/m0/s1
InChIKeyKOORTFMNTFLJND-JCNDPGIGSA-N
XLogP1.42
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.42
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 [(Z,2S)-5-[[(2R)-2-methoxypentan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate?
The IUPAC name of [(Z,2S)-5-[[(2R)-2-methoxypentan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate (CID 134550169) is [(Z,2S)-5-[[(2R)-2-methoxypentan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate.
What is the SMILES notation for [(Z,2S)-5-[[(2R)-2-methoxypentan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate?
The canonical SMILES for [(Z,2S)-5-[[(2R)-2-methoxypentan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate is CCC(NC(=O)/C=C\[C@H](C)OC(C)=O)[C@@H](C)OC.
What is the InChIKey of [(Z,2S)-5-[[(2R)-2-methoxypentan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate?
The InChIKey is KOORTFMNTFLJND-JCNDPGIGSA-N. The full InChI is InChI=1S/C13H23NO4/c1-6-12(10(3)17-5)14-13(16)8-7-9(2)18-11(4)15/h7-10,12H,6H2,1-5H3,(H,14,16)/b8-7-/t9-,10+,12?/m0/s1.
What are the key properties of [(Z,2S)-5-[[(2R)-2-methoxypentan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate?
[(Z,2S)-5-[[(2R)-2-methoxypentan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate has a molecular weight of 257.33 g/mol, XLogP of 1.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,2S)-5-[[(2R)-2-methoxypentan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate is sourced from PubChem (CID 134550169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).