2-[ethyl-(3-ethylsulfonylthiomorpholine-4-carbonyl)amino]acetic acid

C11H20N2O5S2 — CID 66375645

IUPAC2-[ethyl-(3-ethylsulfonylthiomorpholine-4-carbonyl)amino]acetic acid
SMILESCCN(CC(=O)O)C(=O)N1CCSCC1S(=O)(=O)CC
InChIInChI=1S/C11H20N2O5S2/c1-3-12(7-10(14)15)11(16)13-5-6-19-8-9(13)20(17,18)4-2/h9H,3-8H2,1-2H3,(H,14,15)
InChIKeyKEPMXRNGKRXPGT-UHFFFAOYSA-N
MW324.42 g/mol
LogP0.32
Rot. Bonds5

About 2-[ethyl-(3-ethylsulfonylthiomorpholine-4-carbonyl)amino]acetic acid

2-[ethyl-(3-ethylsulfonylthiomorpholine-4-carbonyl)amino]acetic acid (PubChem CID 66375645) has the molecular formula C11H20N2O5S2 and a molecular weight of 324.42 g/mol. Its IUPAC name is 2-[ethyl-(3-ethylsulfonylthiomorpholine-4-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[ethyl-(3-ethylsulfonylthiomorpholine-4-carbonyl)amino]acetic acid
PubChem CID66375645
Molecular FormulaC11H20N2O5S2
Molecular Weight324.42 g/mol
Exact Mass324.08
IUPAC Name2-[ethyl-(3-ethylsulfonylthiomorpholine-4-carbonyl)amino]acetic acid
SMILESCCN(CC(=O)O)C(=O)N1CCSCC1S(=O)(=O)CC
InChIInChI=1S/C11H20N2O5S2/c1-3-12(7-10(14)15)11(16)13-5-6-19-8-9(13)20(17,18)4-2/h9H,3-8H2,1-2H3,(H,14,15)
InChIKeyKEPMXRNGKRXPGT-UHFFFAOYSA-N
XLogP0.32
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(3-ethylsulfonylthiomorpholine-4-carbonyl)-methylamino]butanoic acid
CID 66377194
2-[(3-methylsulfonylthiomorpholine-4-carbonyl)-prop-2-enylamino]acetic acid
CID 79285153
4-(3-ethylsulfonylthiomorpholin-4-yl)-4-oxobut-2-enoic acid
CID 77135722
2-[(3-methylsulfonylthiomorpholine-4-carbonyl)-propan-2-ylamino]acetic acid
CID 66381721
2-(3-ethylsulfonylthiomorpholine-4-carbonyl)cyclopropane-1-carboxylic acid
CID 66377123
4-(3-ethylsulfonylthiomorpholin-4-yl)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 77135692
3-amino-1-(3-ethylsulfonylthiomorpholin-4-yl)butan-1-one
CID 66377754
3-amino-1-(3-ethylsulfonylthiomorpholin-4-yl)-2-methylpropan-1-one
CID 66378329
azepan-1-yl-(3-ethylsulfonylthiomorpholin-4-yl)methanone
CID 116656575
(2S)-2-[(3-ethylsulfonylthiomorpholine-4-carbonyl)amino]-3-methylbutanoic acid
CID 66376225
(2S)-2-amino-1-(3-ethylsulfonylthiomorpholin-4-yl)-3-methylpentan-1-one
CID 66377946
2-(3-ethylsulfonylthiomorpholin-4-yl)sulfonylacetic acid
CID 66377519

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-(3-ethylsulfonylthiomorpholine-4-carbonyl)amino]acetic acid?
The IUPAC name of 2-[ethyl-(3-ethylsulfonylthiomorpholine-4-carbonyl)amino]acetic acid (CID 66375645) is 2-[ethyl-(3-ethylsulfonylthiomorpholine-4-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[ethyl-(3-ethylsulfonylthiomorpholine-4-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[ethyl-(3-ethylsulfonylthiomorpholine-4-carbonyl)amino]acetic acid is CCN(CC(=O)O)C(=O)N1CCSCC1S(=O)(=O)CC.
What is the InChIKey of 2-[ethyl-(3-ethylsulfonylthiomorpholine-4-carbonyl)amino]acetic acid?
The InChIKey is KEPMXRNGKRXPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O5S2/c1-3-12(7-10(14)15)11(16)13-5-6-19-8-9(13)20(17,18)4-2/h9H,3-8H2,1-2H3,(H,14,15).
What are the key properties of 2-[ethyl-(3-ethylsulfonylthiomorpholine-4-carbonyl)amino]acetic acid?
2-[ethyl-(3-ethylsulfonylthiomorpholine-4-carbonyl)amino]acetic acid has a molecular weight of 324.42 g/mol, XLogP of 0.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-(3-ethylsulfonylthiomorpholine-4-carbonyl)amino]acetic acid is sourced from PubChem (CID 66375645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).