ethyl 3-[(2-acetamido-3-ethoxy-3-oxopropyl)sulfanylmethyl]-4-oxo-2-pyridin-3-ylbutanoate

C19H26N2O6S — CID 22457731

IUPACethyl 3-[(2-acetamido-3-ethoxy-3-oxopropyl)sulfanylmethyl]-4-oxo-2-pyridin-3-ylbutanoate
SMILESCCOC(=O)C(CSCC(C=O)C(C(=O)OCC)c1cccnc1)NC(C)=O
InChIInChI=1S/C19H26N2O6S/c1-4-26-18(24)16(21-13(3)23)12-28-11-15(10-22)17(19(25)27-5-2)14-7-6-8-20-9-14/h6-10,15-17H,4-5,11-12H2,1-3H3,(H,21,23)
InChIKeyITPIKZJZROLFLN-UHFFFAOYSA-N
MW410.49 g/mol
LogP1.34
Rot. Bonds12

About ethyl 3-[(2-acetamido-3-ethoxy-3-oxopropyl)sulfanylmethyl]-4-oxo-2-pyridin-3-ylbutanoate

ethyl 3-[(2-acetamido-3-ethoxy-3-oxopropyl)sulfanylmethyl]-4-oxo-2-pyridin-3-ylbutanoate (PubChem CID 22457731) has the molecular formula C19H26N2O6S and a molecular weight of 410.49 g/mol. Its IUPAC name is ethyl 3-[(2-acetamido-3-ethoxy-3-oxopropyl)sulfanylmethyl]-4-oxo-2-pyridin-3-ylbutanoate.

Molecular Properties

Compound Nameethyl 3-[(2-acetamido-3-ethoxy-3-oxopropyl)sulfanylmethyl]-4-oxo-2-pyridin-3-ylbutanoate
PubChem CID22457731
Molecular FormulaC19H26N2O6S
Molecular Weight410.49 g/mol
Exact Mass410.15
IUPAC Nameethyl 3-[(2-acetamido-3-ethoxy-3-oxopropyl)sulfanylmethyl]-4-oxo-2-pyridin-3-ylbutanoate
SMILESCCOC(=O)C(CSCC(C=O)C(C(=O)OCC)c1cccnc1)NC(C)=O
InChIInChI=1S/C19H26N2O6S/c1-4-26-18(24)16(21-13(3)23)12-28-11-15(10-22)17(19(25)27-5-2)14-7-6-8-20-9-14/h6-10,15-17H,4-5,11-12H2,1-3H3,(H,21,23)
InChIKeyITPIKZJZROLFLN-UHFFFAOYSA-N
XLogP1.34
TPSA111.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 3-[(2-acetamido-3-ethoxy-3-oxopropyl)sulfanylmethyl]-4-oxo-2-pyridin-3-ylbutanoate with MolForge

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Related Compounds

3-[[(2R)-2-acetamido-3-methoxy-3-oxopropyl]sulfanylmethyl]-4-oxo-4-pyridin-3-ylbutanoic acid
CID 10292464
4-O-tert-butyl 1-O-ethyl (3R)-3-methyl-2-pyridin-3-ylbutanedioate
CID 70336338
ethyl 3-amino-2-pyridin-3-ylpropanoate;dihydrochloride
CID 19697901
ethyl (2S)-2-cyano-2-pyridin-3-ylacetate
CID 86324961
ethyl 3-[(2-aminoacetyl)amino]-3-pyridin-3-ylpropanoate;dihydrochloride
CID 70248930
ethyl 3-pyridin-3-ylbutanoate
CID 12727116
ethyl 3-(propylamino)-3-pyridin-3-ylpropanoate
CID 65235826
methyl 3-oxo-2-pyridin-3-ylbutanoate
CID 54382614
ethyl 3-pyridin-3-ylpentanoate
CID 171747994
ethyl (3S)-3-amino-3-pyridin-3-ylpropanoate;dihydrochloride
CID 44891224
ethyl 2-[(2-pyridin-3-ylacetyl)amino]propanoate
CID 62690912
ethyl 2-[[(1S)-1-pyridin-3-ylethyl]amino]acetate
CID 81405022

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-acetamido-3-ethoxy-3-oxopropyl)sulfanylmethyl]-4-oxo-2-pyridin-3-ylbutanoate?
The IUPAC name of ethyl 3-[(2-acetamido-3-ethoxy-3-oxopropyl)sulfanylmethyl]-4-oxo-2-pyridin-3-ylbutanoate (CID 22457731) is ethyl 3-[(2-acetamido-3-ethoxy-3-oxopropyl)sulfanylmethyl]-4-oxo-2-pyridin-3-ylbutanoate.
What is the SMILES notation for ethyl 3-[(2-acetamido-3-ethoxy-3-oxopropyl)sulfanylmethyl]-4-oxo-2-pyridin-3-ylbutanoate?
The canonical SMILES for ethyl 3-[(2-acetamido-3-ethoxy-3-oxopropyl)sulfanylmethyl]-4-oxo-2-pyridin-3-ylbutanoate is CCOC(=O)C(CSCC(C=O)C(C(=O)OCC)c1cccnc1)NC(C)=O.
What is the InChIKey of ethyl 3-[(2-acetamido-3-ethoxy-3-oxopropyl)sulfanylmethyl]-4-oxo-2-pyridin-3-ylbutanoate?
The InChIKey is ITPIKZJZROLFLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O6S/c1-4-26-18(24)16(21-13(3)23)12-28-11-15(10-22)17(19(25)27-5-2)14-7-6-8-20-9-14/h6-10,15-17H,4-5,11-12H2,1-3H3,(H,21,23).
What are the key properties of ethyl 3-[(2-acetamido-3-ethoxy-3-oxopropyl)sulfanylmethyl]-4-oxo-2-pyridin-3-ylbutanoate?
ethyl 3-[(2-acetamido-3-ethoxy-3-oxopropyl)sulfanylmethyl]-4-oxo-2-pyridin-3-ylbutanoate has a molecular weight of 410.49 g/mol, XLogP of 1.34, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-acetamido-3-ethoxy-3-oxopropyl)sulfanylmethyl]-4-oxo-2-pyridin-3-ylbutanoate is sourced from PubChem (CID 22457731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).