4-[2-(3-methoxypropylamino)-2-oxoethyl]thiomorpholine-3-carboxylic acid

C11H20N2O4S — CID 82905514

IUPAC4-[2-(3-methoxypropylamino)-2-oxoethyl]thiomorpholine-3-carboxylic acid
SMILESCOCCCNC(=O)CN1CCSCC1C(=O)O
InChIInChI=1S/C11H20N2O4S/c1-17-5-2-3-12-10(14)7-13-4-6-18-8-9(13)11(15)16/h9H,2-8H2,1H3,(H,12,14)(H,15,16)
InChIKeyGKQRNAXACSTRLN-UHFFFAOYSA-N
MW276.36 g/mol
LogP-0.36
Rot. Bonds7

About 4-[2-(3-methoxypropylamino)-2-oxoethyl]thiomorpholine-3-carboxylic acid

4-[2-(3-methoxypropylamino)-2-oxoethyl]thiomorpholine-3-carboxylic acid (PubChem CID 82905514) has the molecular formula C11H20N2O4S and a molecular weight of 276.36 g/mol. Its IUPAC name is 4-[2-(3-methoxypropylamino)-2-oxoethyl]thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-[2-(3-methoxypropylamino)-2-oxoethyl]thiomorpholine-3-carboxylic acid
PubChem CID82905514
Molecular FormulaC11H20N2O4S
Molecular Weight276.36 g/mol
Exact Mass276.11
IUPAC Name4-[2-(3-methoxypropylamino)-2-oxoethyl]thiomorpholine-3-carboxylic acid
SMILESCOCCCNC(=O)CN1CCSCC1C(=O)O
InChIInChI=1S/C11H20N2O4S/c1-17-5-2-3-12-10(14)7-13-4-6-18-8-9(13)11(15)16/h9H,2-8H2,1H3,(H,12,14)(H,15,16)
InChIKeyGKQRNAXACSTRLN-UHFFFAOYSA-N
XLogP-0.36
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 5-0.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl]thiomorpholine-3-carboxylic acid
CID 82906165
4-[2-(2-methoxyethoxy)ethyl]thiomorpholine-3-carboxylic acid
CID 82909368
1-[2-(3-methoxypropylamino)-2-oxoethyl]-5-oxopyrrolidine-2-carboxylic acid
CID 55136075
2-[4-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]thiomorpholin-3-yl]acetic acid
CID 66443179
4-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]thiomorpholine-3-carboxylic acid
CID 82906097
2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-N-(3-methoxypropyl)acetamide
CID 102787948
4-[3-methoxypropyl(methyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82906432
4-[2-oxo-2-(pentan-2-ylamino)ethyl]thiomorpholine-3-carboxylic acid
CID 82905474
2-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-(3-methoxypropyl)acetamide
CID 62014539
methyl 4-hydroxy-1-[2-(3-methoxypropylamino)-2-oxoethyl]pyrrolidine-2-carboxylate
CID 112632888
4-[2-(2-methoxyanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid
CID 82897546
4-[2-methoxyethyl(3-methoxypropyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82902111

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-methoxypropylamino)-2-oxoethyl]thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-[2-(3-methoxypropylamino)-2-oxoethyl]thiomorpholine-3-carboxylic acid (CID 82905514) is 4-[2-(3-methoxypropylamino)-2-oxoethyl]thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-[2-(3-methoxypropylamino)-2-oxoethyl]thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-[2-(3-methoxypropylamino)-2-oxoethyl]thiomorpholine-3-carboxylic acid is COCCCNC(=O)CN1CCSCC1C(=O)O.
What is the InChIKey of 4-[2-(3-methoxypropylamino)-2-oxoethyl]thiomorpholine-3-carboxylic acid?
The InChIKey is GKQRNAXACSTRLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O4S/c1-17-5-2-3-12-10(14)7-13-4-6-18-8-9(13)11(15)16/h9H,2-8H2,1H3,(H,12,14)(H,15,16).
What are the key properties of 4-[2-(3-methoxypropylamino)-2-oxoethyl]thiomorpholine-3-carboxylic acid?
4-[2-(3-methoxypropylamino)-2-oxoethyl]thiomorpholine-3-carboxylic acid has a molecular weight of 276.36 g/mol, XLogP of -0.36, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-methoxypropylamino)-2-oxoethyl]thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 82905514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).