3-[(2-cyanomorpholin-4-yl)sulfonyl-methylamino]propanoic acid

C9H15N3O5S — CID 79675053

IUPAC3-[(2-cyanomorpholin-4-yl)sulfonyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)S(=O)(=O)N1CCOC(C#N)C1
InChIInChI=1S/C9H15N3O5S/c1-11(3-2-9(13)14)18(15,16)12-4-5-17-8(6-10)7-12/h8H,2-5,7H2,1H3,(H,13,14)
InChIKeyBBOCPKYFASTHDZ-UHFFFAOYSA-N
MW277.30 g/mol
LogP-1.14
Rot. Bonds5

About 3-[(2-cyanomorpholin-4-yl)sulfonyl-methylamino]propanoic acid

3-[(2-cyanomorpholin-4-yl)sulfonyl-methylamino]propanoic acid (PubChem CID 79675053) has the molecular formula C9H15N3O5S and a molecular weight of 277.30 g/mol. Its IUPAC name is 3-[(2-cyanomorpholin-4-yl)sulfonyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(2-cyanomorpholin-4-yl)sulfonyl-methylamino]propanoic acid
PubChem CID79675053
Molecular FormulaC9H15N3O5S
Molecular Weight277.30 g/mol
Exact Mass277.07
IUPAC Name3-[(2-cyanomorpholin-4-yl)sulfonyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)S(=O)(=O)N1CCOC(C#N)C1
InChIInChI=1S/C9H15N3O5S/c1-11(3-2-9(13)14)18(15,16)12-4-5-17-8(6-10)7-12/h8H,2-5,7H2,1H3,(H,13,14)
InChIKeyBBOCPKYFASTHDZ-UHFFFAOYSA-N
XLogP-1.14
TPSA110.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 5-1.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3-carbamoylpyrrolidin-1-yl)sulfonyl-methylamino]propanoic acid
CID 114081825
4-(2-hydroxyethylsulfonyl)morpholine-2-carbonitrile
CID 79676246
3-[[4-(1-hydroxyethyl)piperidin-1-yl]sulfonyl-methylamino]propanoic acid
CID 106835695
3-[methyl-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]amino]propanoic acid
CID 82856843
methyl 2-(2-cyanomorpholin-4-yl)sulfonylcyclopentane-1-carboxylate
CID 103343209
4-cyclopentylsulfonylmorpholine-2-carbonitrile
CID 115616289
4-piperidin-1-ylsulfonylmorpholine-2-carbonitrile
CID 78946361
3-[(4-ethylmorpholin-2-yl)methylsulfamoyl-methylamino]propanoic acid
CID 114399539
2-[4-(dimethylsulfamoyl)morpholin-2-yl]acetic acid
CID 66435370
6-[(2-cyanomorpholine-4-carbonyl)amino]-6-oxohexanoic acid
CID 79680359
2-[4-(2-cyanomorpholin-4-yl)sulfonylpyrazol-1-yl]acetic acid
CID 79675332
4-[3-(methylamino)propanoyl]morpholine-2-carbonitrile
CID 79674939

Frequently Asked Questions

What is the IUPAC name of 3-[(2-cyanomorpholin-4-yl)sulfonyl-methylamino]propanoic acid?
The IUPAC name of 3-[(2-cyanomorpholin-4-yl)sulfonyl-methylamino]propanoic acid (CID 79675053) is 3-[(2-cyanomorpholin-4-yl)sulfonyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[(2-cyanomorpholin-4-yl)sulfonyl-methylamino]propanoic acid?
The canonical SMILES for 3-[(2-cyanomorpholin-4-yl)sulfonyl-methylamino]propanoic acid is CN(CCC(=O)O)S(=O)(=O)N1CCOC(C#N)C1.
What is the InChIKey of 3-[(2-cyanomorpholin-4-yl)sulfonyl-methylamino]propanoic acid?
The InChIKey is BBOCPKYFASTHDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O5S/c1-11(3-2-9(13)14)18(15,16)12-4-5-17-8(6-10)7-12/h8H,2-5,7H2,1H3,(H,13,14).
What are the key properties of 3-[(2-cyanomorpholin-4-yl)sulfonyl-methylamino]propanoic acid?
3-[(2-cyanomorpholin-4-yl)sulfonyl-methylamino]propanoic acid has a molecular weight of 277.30 g/mol, XLogP of -1.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-cyanomorpholin-4-yl)sulfonyl-methylamino]propanoic acid is sourced from PubChem (CID 79675053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).