2-[(3-methylthiomorpholine-4-carbonyl)-prop-2-ynylamino]acetic acid

C11H16N2O3S — CID 79283937

IUPAC2-[(3-methylthiomorpholine-4-carbonyl)-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)N1CCSCC1C
InChIInChI=1S/C11H16N2O3S/c1-3-4-12(7-10(14)15)11(16)13-5-6-17-8-9(13)2/h1,9H,4-8H2,2H3,(H,14,15)
InChIKeyYYFBZCNGLDGXIA-UHFFFAOYSA-N
MW256.33 g/mol
LogP0.56
Rot. Bonds3

About 2-[(3-methylthiomorpholine-4-carbonyl)-prop-2-ynylamino]acetic acid

2-[(3-methylthiomorpholine-4-carbonyl)-prop-2-ynylamino]acetic acid (PubChem CID 79283937) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is 2-[(3-methylthiomorpholine-4-carbonyl)-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[(3-methylthiomorpholine-4-carbonyl)-prop-2-ynylamino]acetic acid
PubChem CID79283937
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC Name2-[(3-methylthiomorpholine-4-carbonyl)-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)N1CCSCC1C
InChIInChI=1S/C11H16N2O3S/c1-3-4-12(7-10(14)15)11(16)13-5-6-17-8-9(13)2/h1,9H,4-8H2,2H3,(H,14,15)
InChIKeyYYFBZCNGLDGXIA-UHFFFAOYSA-N
XLogP0.56
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-prop-2-ynylamino]acetic acid
CID 79284689
2-[[3-(dimethylamino)pyrrolidine-1-carbonyl]-prop-2-ynylamino]acetic acid
CID 79284058
2-[[2-(hydroxymethyl)piperidine-1-carbonyl]-prop-2-ynylamino]acetic acid
CID 79284254
2-[ethyl-(3-ethylsulfonylthiomorpholine-4-carbonyl)amino]acetic acid
CID 66375645
2-[(3-methoxycarbonylmorpholine-4-carbonyl)-prop-2-ynylamino]acetic acid
CID 104774702
2-[(2-ethoxycarbonylpyrrolidine-1-carbonyl)-prop-2-ynylamino]acetic acid
CID 79284149
2-[(4,4-dimethylpiperidine-1-carbonyl)-prop-2-ynylamino]acetic acid
CID 79283292
2-[(3-carbamoylmorpholine-4-carbonyl)-prop-2-ynylamino]acetic acid
CID 83095821
3-methyl-1-(3-methylthiomorpholin-4-yl)-2-sulfanylbutan-1-one
CID 107030389
2-[(4-methylsulfonylpiperazine-1-carbonyl)-prop-2-ynylamino]acetic acid
CID 79283806
2-[(3-methylsulfonylthiomorpholine-4-carbonyl)-prop-2-enylamino]acetic acid
CID 79285153
2-[(2-ethylmorpholine-4-carbonyl)-prop-2-ynylamino]acetic acid
CID 79283600

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylthiomorpholine-4-carbonyl)-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[(3-methylthiomorpholine-4-carbonyl)-prop-2-ynylamino]acetic acid (CID 79283937) is 2-[(3-methylthiomorpholine-4-carbonyl)-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[(3-methylthiomorpholine-4-carbonyl)-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[(3-methylthiomorpholine-4-carbonyl)-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)C(=O)N1CCSCC1C.
What is the InChIKey of 2-[(3-methylthiomorpholine-4-carbonyl)-prop-2-ynylamino]acetic acid?
The InChIKey is YYFBZCNGLDGXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S/c1-3-4-12(7-10(14)15)11(16)13-5-6-17-8-9(13)2/h1,9H,4-8H2,2H3,(H,14,15).
What are the key properties of 2-[(3-methylthiomorpholine-4-carbonyl)-prop-2-ynylamino]acetic acid?
2-[(3-methylthiomorpholine-4-carbonyl)-prop-2-ynylamino]acetic acid has a molecular weight of 256.33 g/mol, XLogP of 0.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylthiomorpholine-4-carbonyl)-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 79283937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).