2-[(3-methylsulfonylthiomorpholine-4-carbonyl)-propan-2-ylamino]acetic acid

C11H20N2O5S2 — CID 66381721

IUPAC2-[(3-methylsulfonylthiomorpholine-4-carbonyl)-propan-2-ylamino]acetic acid
SMILESCC(C)N(CC(=O)O)C(=O)N1CCSCC1S(C)(=O)=O
InChIInChI=1S/C11H20N2O5S2/c1-8(2)13(6-10(14)15)11(16)12-4-5-19-7-9(12)20(3,17)18/h8-9H,4-7H2,1-3H3,(H,14,15)
InChIKeyFXFGMCXQFSVCGK-UHFFFAOYSA-N
MW324.42 g/mol
LogP0.32
Rot. Bonds4

About 2-[(3-methylsulfonylthiomorpholine-4-carbonyl)-propan-2-ylamino]acetic acid

2-[(3-methylsulfonylthiomorpholine-4-carbonyl)-propan-2-ylamino]acetic acid (PubChem CID 66381721) has the molecular formula C11H20N2O5S2 and a molecular weight of 324.42 g/mol. Its IUPAC name is 2-[(3-methylsulfonylthiomorpholine-4-carbonyl)-propan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[(3-methylsulfonylthiomorpholine-4-carbonyl)-propan-2-ylamino]acetic acid
PubChem CID66381721
Molecular FormulaC11H20N2O5S2
Molecular Weight324.42 g/mol
Exact Mass324.08
IUPAC Name2-[(3-methylsulfonylthiomorpholine-4-carbonyl)-propan-2-ylamino]acetic acid
SMILESCC(C)N(CC(=O)O)C(=O)N1CCSCC1S(C)(=O)=O
InChIInChI=1S/C11H20N2O5S2/c1-8(2)13(6-10(14)15)11(16)12-4-5-19-7-9(12)20(3,17)18/h8-9H,4-7H2,1-3H3,(H,14,15)
InChIKeyFXFGMCXQFSVCGK-UHFFFAOYSA-N
XLogP0.32
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
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

2-[(3-methylsulfonylthiomorpholine-4-carbonyl)-prop-2-enylamino]acetic acid
CID 79285153
4-(3-methylsulfonylthiomorpholin-4-yl)-4-oxobutanoic acid
CID 66384140
1-(3-methylsulfonylthiomorpholin-4-yl)-2-sulfanylpropan-1-one
CID 107031839
4-amino-2-methyl-1-(3-methylsulfonylthiomorpholin-4-yl)butan-1-one
CID 80544886
1-(3-methylsulfonylthiomorpholin-4-yl)-2-sulfanylethanone
CID 66382518
2-[ethyl-(3-ethylsulfonylthiomorpholine-4-carbonyl)amino]acetic acid
CID 66375645
2-[2-(3-methylsulfonylthiomorpholin-4-yl)-2-oxoethoxy]acetic acid
CID 66384334
5-[(3-methylsulfonylthiomorpholine-4-carbonyl)amino]hexanoic acid
CID 82847444
(2S)-3-methyl-2-[(3-methylsulfonylthiomorpholine-4-carbonyl)amino]butanoic acid
CID 66382893
N-methyl-3-methylsulfonylthiomorpholine-4-carboxamide
CID 116656564
3-chloro-1-(3-methylsulfonylthiomorpholin-4-yl)propan-1-one
CID 66384162
(2S)-3-methyl-2-[(3-methylsulfonylthiomorpholine-4-carbonyl)amino]pentanoic acid
CID 66384043

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylsulfonylthiomorpholine-4-carbonyl)-propan-2-ylamino]acetic acid?
The IUPAC name of 2-[(3-methylsulfonylthiomorpholine-4-carbonyl)-propan-2-ylamino]acetic acid (CID 66381721) is 2-[(3-methylsulfonylthiomorpholine-4-carbonyl)-propan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[(3-methylsulfonylthiomorpholine-4-carbonyl)-propan-2-ylamino]acetic acid?
The canonical SMILES for 2-[(3-methylsulfonylthiomorpholine-4-carbonyl)-propan-2-ylamino]acetic acid is CC(C)N(CC(=O)O)C(=O)N1CCSCC1S(C)(=O)=O.
What is the InChIKey of 2-[(3-methylsulfonylthiomorpholine-4-carbonyl)-propan-2-ylamino]acetic acid?
The InChIKey is FXFGMCXQFSVCGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O5S2/c1-8(2)13(6-10(14)15)11(16)12-4-5-19-7-9(12)20(3,17)18/h8-9H,4-7H2,1-3H3,(H,14,15).
What are the key properties of 2-[(3-methylsulfonylthiomorpholine-4-carbonyl)-propan-2-ylamino]acetic acid?
2-[(3-methylsulfonylthiomorpholine-4-carbonyl)-propan-2-ylamino]acetic acid has a molecular weight of 324.42 g/mol, XLogP of 0.32, 4 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)-propan-2-ylamino]acetic acid is sourced from PubChem (CID 66381721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).