(2S)-5-ethoxy-2-[[(2E)-hexa-2,4-dienoyl]amino]-5-oxopentanoic acid

C13H19NO5 — CID 107039208

IUPAC(2S)-5-ethoxy-2-[[(2E)-hexa-2,4-dienoyl]amino]-5-oxopentanoic acid
SMILESCC=C/C=C/C(=O)N[C@@H](CCC(=O)OCC)C(=O)O
InChIInChI=1S/C13H19NO5/c1-3-5-6-7-11(15)14-10(13(17)18)8-9-12(16)19-4-2/h3,5-7,10H,4,8-9H2,1-2H3,(H,14,15)(H,17,18)/b5-3?,7-6+/t10-/m0/s1
InChIKeyCRISOIPQLBLAMA-UBHLUTBCSA-N
MW269.30 g/mol
LogP1.03
Rot. Bonds8

About (2S)-5-ethoxy-2-[[(2E)-hexa-2,4-dienoyl]amino]-5-oxopentanoic acid

(2S)-5-ethoxy-2-[[(2E)-hexa-2,4-dienoyl]amino]-5-oxopentanoic acid (PubChem CID 107039208) has the molecular formula C13H19NO5 and a molecular weight of 269.30 g/mol. Its IUPAC name is (2S)-5-ethoxy-2-[[(2E)-hexa-2,4-dienoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-ethoxy-2-[[(2E)-hexa-2,4-dienoyl]amino]-5-oxopentanoic acid
PubChem CID107039208
Molecular FormulaC13H19NO5
Molecular Weight269.30 g/mol
Exact Mass269.13
IUPAC Name(2S)-5-ethoxy-2-[[(2E)-hexa-2,4-dienoyl]amino]-5-oxopentanoic acid
SMILESCC=C/C=C/C(=O)N[C@@H](CCC(=O)OCC)C(=O)O
InChIInChI=1S/C13H19NO5/c1-3-5-6-7-11(15)14-10(13(17)18)8-9-12(16)19-4-2/h3,5-7,10H,4,8-9H2,1-2H3,(H,14,15)(H,17,18)/b5-3?,7-6+/t10-/m0/s1
InChIKeyCRISOIPQLBLAMA-UBHLUTBCSA-N
XLogP1.03
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-methacryloyl-l-glutamic acid methyl ester
CID 87407449
Sorboylglutamin
CID 13871740
3-Methylcrotonyl glutamic acid
CID 61152426
Glutamic acid, N-tiglyl-, dimethyl ester
CID 5367758
(2S)-5-methoxy-5-oxo-2-(pent-4-enoylamino)pentanoic acid
CID 57874079
diethyl (2R)-2-(prop-2-enoylamino)pentanedioate
CID 58520531
5-Methoxy-5-oxo-2-(pent-4-enoylamino)pentanoic acid
CID 60103479
2-[[(E)-but-2-enoyl]amino]pentanedioic acid
CID 60831814
(2S)-2-(hexa-2,4-dienoylamino)pentanedioic acid
CID 61153156
(2S)-2-(but-2-enoylamino)pentanedioic acid
CID 61153466
(2S)-5-methoxy-2-(2-methylprop-2-enoylamino)-5-oxopentanoic acid
CID 87407448
dimethyl 2-[[(E)-but-2-enoyl]amino]pentanedioate
CID 88272418

Frequently Asked Questions

What is the IUPAC name of (2S)-5-ethoxy-2-[[(2E)-hexa-2,4-dienoyl]amino]-5-oxopentanoic acid?
The IUPAC name of (2S)-5-ethoxy-2-[[(2E)-hexa-2,4-dienoyl]amino]-5-oxopentanoic acid (CID 107039208) is (2S)-5-ethoxy-2-[[(2E)-hexa-2,4-dienoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-ethoxy-2-[[(2E)-hexa-2,4-dienoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-ethoxy-2-[[(2E)-hexa-2,4-dienoyl]amino]-5-oxopentanoic acid is CC=C/C=C/C(=O)N[C@@H](CCC(=O)OCC)C(=O)O.
What is the InChIKey of (2S)-5-ethoxy-2-[[(2E)-hexa-2,4-dienoyl]amino]-5-oxopentanoic acid?
The InChIKey is CRISOIPQLBLAMA-UBHLUTBCSA-N. The full InChI is InChI=1S/C13H19NO5/c1-3-5-6-7-11(15)14-10(13(17)18)8-9-12(16)19-4-2/h3,5-7,10H,4,8-9H2,1-2H3,(H,14,15)(H,17,18)/b5-3?,7-6+/t10-/m0/s1.
What are the key properties of (2S)-5-ethoxy-2-[[(2E)-hexa-2,4-dienoyl]amino]-5-oxopentanoic acid?
(2S)-5-ethoxy-2-[[(2E)-hexa-2,4-dienoyl]amino]-5-oxopentanoic acid has a molecular weight of 269.30 g/mol, XLogP of 1.03, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-ethoxy-2-[[(2E)-hexa-2,4-dienoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 107039208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).