4-[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl]thiomorpholine-3-carboxylic acid

C13H22N2O5S — CID 82906165

IUPAC4-[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl]thiomorpholine-3-carboxylic acid
SMILESCCOC(=O)CCCNC(=O)CN1CCSCC1C(=O)O
InChIInChI=1S/C13H22N2O5S/c1-2-20-12(17)4-3-5-14-11(16)8-15-6-7-21-9-10(15)13(18)19/h10H,2-9H2,1H3,(H,14,16)(H,18,19)
InChIKeyXIKRSCDDXPVYBW-UHFFFAOYSA-N
MW318.40 g/mol
LogP-0.05
Rot. Bonds8

About 4-[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl]thiomorpholine-3-carboxylic acid

4-[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl]thiomorpholine-3-carboxylic acid (PubChem CID 82906165) has the molecular formula C13H22N2O5S and a molecular weight of 318.40 g/mol. Its IUPAC name is 4-[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl]thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl]thiomorpholine-3-carboxylic acid
PubChem CID82906165
Molecular FormulaC13H22N2O5S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC Name4-[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl]thiomorpholine-3-carboxylic acid
SMILESCCOC(=O)CCCNC(=O)CN1CCSCC1C(=O)O
InChIInChI=1S/C13H22N2O5S/c1-2-20-12(17)4-3-5-14-11(16)8-15-6-7-21-9-10(15)13(18)19/h10H,2-9H2,1H3,(H,14,16)(H,18,19)
InChIKeyXIKRSCDDXPVYBW-UHFFFAOYSA-N
XLogP-0.05
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(3-methoxypropylamino)-2-oxoethyl]thiomorpholine-3-carboxylic acid
CID 82905514
4-(4-ethoxy-4-oxobutanoyl)thiomorpholine-3-carboxylic acid
CID 82900928
ethyl 4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]acetyl]amino]butanoate
CID 78942507
ethyl 4-[(2-thiomorpholin-3-ylacetyl)amino]butanoate
CID 66419936
4-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]thiomorpholine-3-carboxylic acid
CID 82906097
4-[2-oxo-2-(pentan-2-ylamino)ethyl]thiomorpholine-3-carboxylic acid
CID 82905474
ethyl 4-[[2-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]acetyl]amino]butanoate
CID 86952132
ethyl 4-[[2-[(3S)-3-methylpiperazin-1-yl]acetyl]amino]butanoate
CID 104976711
ethyl 4-[[2-[3-(1-aminoethyl)pyrrolidin-1-yl]acetyl]amino]butanoate
CID 103976239
ethyl 4-[2-(benzylcarbamoylamino)-2-oxoethyl]thiomorpholine-3-carboxylate
CID 46481619
5-[(4-ethoxy-4-oxobutyl)amino]-5-oxopentanoic acid
CID 64576360
4-[2-(3-chloro-4-methylanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid
CID 82897547

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl]thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl]thiomorpholine-3-carboxylic acid (CID 82906165) is 4-[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl]thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl]thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl]thiomorpholine-3-carboxylic acid is CCOC(=O)CCCNC(=O)CN1CCSCC1C(=O)O.
What is the InChIKey of 4-[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl]thiomorpholine-3-carboxylic acid?
The InChIKey is XIKRSCDDXPVYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O5S/c1-2-20-12(17)4-3-5-14-11(16)8-15-6-7-21-9-10(15)13(18)19/h10H,2-9H2,1H3,(H,14,16)(H,18,19).
What are the key properties of 4-[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl]thiomorpholine-3-carboxylic acid?
4-[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl]thiomorpholine-3-carboxylic acid has a molecular weight of 318.40 g/mol, XLogP of -0.05, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl]thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 82906165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).