3-methoxy-2-(2-thiomorpholin-4-ylethylcarbamoylamino)propanoic acid

C11H21N3O4S — CID 106326224

IUPAC3-methoxy-2-(2-thiomorpholin-4-ylethylcarbamoylamino)propanoic acid
SMILESCOCC(NC(=O)NCCN1CCSCC1)C(=O)O
InChIInChI=1S/C11H21N3O4S/c1-18-8-9(10(15)16)13-11(17)12-2-3-14-4-6-19-7-5-14/h9H,2-8H2,1H3,(H,15,16)(H2,12,13,17)
InChIKeyNIXOXBXJSRNHBD-UHFFFAOYSA-N
MW291.37 g/mol
LogP-0.57
Rot. Bonds7

About 3-methoxy-2-(2-thiomorpholin-4-ylethylcarbamoylamino)propanoic acid

3-methoxy-2-(2-thiomorpholin-4-ylethylcarbamoylamino)propanoic acid (PubChem CID 106326224) has the molecular formula C11H21N3O4S and a molecular weight of 291.37 g/mol. Its IUPAC name is 3-methoxy-2-(2-thiomorpholin-4-ylethylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name3-methoxy-2-(2-thiomorpholin-4-ylethylcarbamoylamino)propanoic acid
PubChem CID106326224
Molecular FormulaC11H21N3O4S
Molecular Weight291.37 g/mol
Exact Mass291.13
IUPAC Name3-methoxy-2-(2-thiomorpholin-4-ylethylcarbamoylamino)propanoic acid
SMILESCOCC(NC(=O)NCCN1CCSCC1)C(=O)O
InChIInChI=1S/C11H21N3O4S/c1-18-8-9(10(15)16)13-11(17)12-2-3-14-4-6-19-7-5-14/h9H,2-8H2,1H3,(H,15,16)(H2,12,13,17)
InChIKeyNIXOXBXJSRNHBD-UHFFFAOYSA-N
XLogP-0.57
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 5-0.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-methoxy-2-(2-piperazin-1-ylethylcarbamoylamino)propanoic acid
CID 81086134
2-(2-thiomorpholin-4-ylethylcarbamoylamino)pentanedioic acid
CID 106326231
2-methyl-3-(2-thiomorpholin-4-ylethylcarbamoylamino)butanoic acid
CID 114173928
2-methyl-3-(2-thiomorpholin-4-ylethylcarbamoylamino)propanoic acid
CID 114173902
2-(ethylcarbamoylamino)-3-methoxypropanoic acid
CID 81076919
2-methyl-5-(2-thiomorpholin-4-ylethylcarbamoylamino)pentanoic acid
CID 106326229
3-methoxy-2-(1,4-thiazepane-4-carbonylamino)propanoic acid
CID 81084619
2-(2-piperidin-1-ylethylcarbamoylamino)butanoic acid
CID 54967478
3-methoxy-2-[[3-(methylamino)-3-oxopropyl]carbamoylamino]propanoic acid
CID 81084969
2-(3-aminopropylcarbamoylamino)-3-methoxypropanoic acid
CID 81085801
3-methoxy-2-(pentylcarbamoylamino)propanoic acid
CID 81086094
2-hydroxy-4-(2-thiomorpholin-4-ylethylcarbamoylamino)butanoic acid
CID 114173920

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-(2-thiomorpholin-4-ylethylcarbamoylamino)propanoic acid?
The IUPAC name of 3-methoxy-2-(2-thiomorpholin-4-ylethylcarbamoylamino)propanoic acid (CID 106326224) is 3-methoxy-2-(2-thiomorpholin-4-ylethylcarbamoylamino)propanoic acid.
What is the SMILES notation for 3-methoxy-2-(2-thiomorpholin-4-ylethylcarbamoylamino)propanoic acid?
The canonical SMILES for 3-methoxy-2-(2-thiomorpholin-4-ylethylcarbamoylamino)propanoic acid is COCC(NC(=O)NCCN1CCSCC1)C(=O)O.
What is the InChIKey of 3-methoxy-2-(2-thiomorpholin-4-ylethylcarbamoylamino)propanoic acid?
The InChIKey is NIXOXBXJSRNHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O4S/c1-18-8-9(10(15)16)13-11(17)12-2-3-14-4-6-19-7-5-14/h9H,2-8H2,1H3,(H,15,16)(H2,12,13,17).
What are the key properties of 3-methoxy-2-(2-thiomorpholin-4-ylethylcarbamoylamino)propanoic acid?
3-methoxy-2-(2-thiomorpholin-4-ylethylcarbamoylamino)propanoic acid has a molecular weight of 291.37 g/mol, XLogP of -0.57, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-(2-thiomorpholin-4-ylethylcarbamoylamino)propanoic acid is sourced from PubChem (CID 106326224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).