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

C13H23NO4 — CID 144618305

IUPAC[(Z,2S)-5-[[(2R,3R)-2-methoxypentan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
SMILESCC[C@@H](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-QKFVACRESA-N
MW257.33 g/mol
LogP1.42
Rot. Bonds7

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

[(Z,2S)-5-[[(2R,3R)-2-methoxypentan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate (PubChem CID 144618305) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is [(Z,2S)-5-[[(2R,3R)-2-methoxypentan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate.

Molecular Properties

Compound Name[(Z,2S)-5-[[(2R,3R)-2-methoxypentan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
PubChem CID144618305
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name[(Z,2S)-5-[[(2R,3R)-2-methoxypentan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
SMILESCC[C@@H](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-QKFVACRESA-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Triacetylsphingosine
CID 9888664
[(E,2S,3S)-2-acetamido-3-acetyloxyoctadec-4-enyl] acetate
CID 13395628
diethyl (2E,4E)-7-acetamidoocta-2,4-dienedioate
CID 135001568
(2-Acetamido-3-acetyloxyoctadec-4-enyl) acetate
CID 538241
[(2S,3S,6R)-3-acetyloxy-6-ethyl-1,2,3,6-tetrahydropyridin-2-yl]methyl acetate
CID 10933640
[(2S,3S,6S)-3-acetyloxy-6-ethyl-1,2,3,6-tetrahydropyridin-2-yl]methyl acetate
CID 11791340
[(2R,3S,6S)-3-acetyloxy-6-ethyl-1,2,3,6-tetrahydropyridin-2-yl]methyl acetate
CID 21592565
[(2R,3S,6R)-3-acetyloxy-6-ethyl-1,2,3,6-tetrahydropyridin-2-yl]methyl acetate
CID 21592566
2-Acetamido-1,3-diacetoxy-4,15-docosadiene
CID 129725920
[(1S,4R)-5-[4-[acetyl-[(2R,5S)-2,5-diacetyloxycyclopent-3-en-1-yl]amino]but-2-enylamino]-4-acetyloxycyclopent-2-en-1-yl] acetate
CID 135007306
Acetamide, N-[(1S,2R,3E)-2-(acetyloxy)-1-[(acetyloxy)methyl]-3-heptadecenyl]-
CID 5363569
(6-oxo-2,3-dihydro-1H-pyridin-3-yl) acetate
CID 101244582

Frequently Asked Questions

What is the IUPAC name of [(Z,2S)-5-[[(2R,3R)-2-methoxypentan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate?
The IUPAC name of [(Z,2S)-5-[[(2R,3R)-2-methoxypentan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate (CID 144618305) is [(Z,2S)-5-[[(2R,3R)-2-methoxypentan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate.
What is the SMILES notation for [(Z,2S)-5-[[(2R,3R)-2-methoxypentan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate?
The canonical SMILES for [(Z,2S)-5-[[(2R,3R)-2-methoxypentan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate is CC[C@@H](NC(=O)/C=C\[C@H](C)OC(C)=O)[C@@H](C)OC.
What is the InChIKey of [(Z,2S)-5-[[(2R,3R)-2-methoxypentan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate?
The InChIKey is KOORTFMNTFLJND-QKFVACRESA-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,3R)-2-methoxypentan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate?
[(Z,2S)-5-[[(2R,3R)-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,3R)-2-methoxypentan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate is sourced from PubChem (CID 144618305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).