2-[(3-methylsulfonylthiomorpholine-4-carbonyl)-prop-2-enylamino]acetic acid

C11H18N2O5S2 — CID 79285153

IUPAC2-[(3-methylsulfonylthiomorpholine-4-carbonyl)-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)N1CCSCC1S(C)(=O)=O
InChIInChI=1S/C11H18N2O5S2/c1-3-4-12(7-10(14)15)11(16)13-5-6-19-8-9(13)20(2,17)18/h3,9H,1,4-8H2,2H3,(H,14,15)
InChIKeyHWSILUVUCDKXPO-UHFFFAOYSA-N
MW322.41 g/mol
LogP0.10
Rot. Bonds5

About 2-[(3-methylsulfonylthiomorpholine-4-carbonyl)-prop-2-enylamino]acetic acid

2-[(3-methylsulfonylthiomorpholine-4-carbonyl)-prop-2-enylamino]acetic acid (PubChem CID 79285153) has the molecular formula C11H18N2O5S2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 2-[(3-methylsulfonylthiomorpholine-4-carbonyl)-prop-2-enylamino]acetic acid.

Molecular Properties

Compound Name2-[(3-methylsulfonylthiomorpholine-4-carbonyl)-prop-2-enylamino]acetic acid
PubChem CID79285153
Molecular FormulaC11H18N2O5S2
Molecular Weight322.41 g/mol
Exact Mass322.07
IUPAC Name2-[(3-methylsulfonylthiomorpholine-4-carbonyl)-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)N1CCSCC1S(C)(=O)=O
InChIInChI=1S/C11H18N2O5S2/c1-3-4-12(7-10(14)15)11(16)13-5-6-19-8-9(13)20(2,17)18/h3,9H,1,4-8H2,2H3,(H,14,15)
InChIKeyHWSILUVUCDKXPO-UHFFFAOYSA-N
XLogP0.10
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-methylsulfonylthiomorpholine-4-carbonyl)-propan-2-ylamino]acetic acid
CID 66381721
2-[ethyl-(3-ethylsulfonylthiomorpholine-4-carbonyl)amino]acetic acid
CID 66375645
4-(3-methylsulfonylthiomorpholin-4-yl)-4-oxobutanoic acid
CID 66384140
1-(3-methylsulfonylthiomorpholin-4-yl)-2-sulfanylethanone
CID 66382518
2-[2-(3-methylsulfonylthiomorpholin-4-yl)-2-oxoethoxy]acetic acid
CID 66384334
1-(3-methylsulfonylthiomorpholin-4-yl)-2-sulfanylpropan-1-one
CID 107031839
2-[[4-(dimethylamino)piperidine-1-carbonyl]-prop-2-enylamino]acetic acid
CID 79275611
3-chloro-1-(3-methylsulfonylthiomorpholin-4-yl)propan-1-one
CID 66384162
5-[(3-methylsulfonylthiomorpholine-4-carbonyl)amino]hexanoic acid
CID 82847444
(2S)-3-methyl-2-[(3-methylsulfonylthiomorpholine-4-carbonyl)amino]pentanoic acid
CID 66384043
2-[prop-2-enyl(thiomorpholine-3-carbonyl)amino]acetic acid
CID 82916144
4-amino-2-methyl-1-(3-methylsulfonylthiomorpholin-4-yl)butan-1-one
CID 80544886

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylsulfonylthiomorpholine-4-carbonyl)-prop-2-enylamino]acetic acid?
The IUPAC name of 2-[(3-methylsulfonylthiomorpholine-4-carbonyl)-prop-2-enylamino]acetic acid (CID 79285153) is 2-[(3-methylsulfonylthiomorpholine-4-carbonyl)-prop-2-enylamino]acetic acid.
What is the SMILES notation for 2-[(3-methylsulfonylthiomorpholine-4-carbonyl)-prop-2-enylamino]acetic acid?
The canonical SMILES for 2-[(3-methylsulfonylthiomorpholine-4-carbonyl)-prop-2-enylamino]acetic acid is C=CCN(CC(=O)O)C(=O)N1CCSCC1S(C)(=O)=O.
What is the InChIKey of 2-[(3-methylsulfonylthiomorpholine-4-carbonyl)-prop-2-enylamino]acetic acid?
The InChIKey is HWSILUVUCDKXPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O5S2/c1-3-4-12(7-10(14)15)11(16)13-5-6-19-8-9(13)20(2,17)18/h3,9H,1,4-8H2,2H3,(H,14,15).
What are the key properties of 2-[(3-methylsulfonylthiomorpholine-4-carbonyl)-prop-2-enylamino]acetic acid?
2-[(3-methylsulfonylthiomorpholine-4-carbonyl)-prop-2-enylamino]acetic acid has a molecular weight of 322.41 g/mol, XLogP of 0.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylsulfonylthiomorpholine-4-carbonyl)-prop-2-enylamino]acetic acid is sourced from PubChem (CID 79285153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).