3-methoxy-2-[(3-methylsulfonylthiomorpholine-4-carbonyl)amino]propanoic acid

C10H18N2O6S2 — CID 81081683

IUPAC3-methoxy-2-[(3-methylsulfonylthiomorpholine-4-carbonyl)amino]propanoic acid
SMILESCOCC(NC(=O)N1CCSCC1S(C)(=O)=O)C(=O)O
InChIInChI=1S/C10H18N2O6S2/c1-18-5-7(9(13)14)11-10(15)12-3-4-19-6-8(12)20(2,16)17/h7-8H,3-6H2,1-2H3,(H,11,15)(H,13,14)
InChIKeyCGCACCNWAQXAOY-UHFFFAOYSA-N
MW326.40 g/mol
LogP-0.78
Rot. Bonds5

About 3-methoxy-2-[(3-methylsulfonylthiomorpholine-4-carbonyl)amino]propanoic acid

3-methoxy-2-[(3-methylsulfonylthiomorpholine-4-carbonyl)amino]propanoic acid (PubChem CID 81081683) has the molecular formula C10H18N2O6S2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 3-methoxy-2-[(3-methylsulfonylthiomorpholine-4-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-methoxy-2-[(3-methylsulfonylthiomorpholine-4-carbonyl)amino]propanoic acid
PubChem CID81081683
Molecular FormulaC10H18N2O6S2
Molecular Weight326.40 g/mol
Exact Mass326.06
IUPAC Name3-methoxy-2-[(3-methylsulfonylthiomorpholine-4-carbonyl)amino]propanoic acid
SMILESCOCC(NC(=O)N1CCSCC1S(C)(=O)=O)C(=O)O
InChIInChI=1S/C10H18N2O6S2/c1-18-5-7(9(13)14)11-10(15)12-3-4-19-6-8(12)20(2,16)17/h7-8H,3-6H2,1-2H3,(H,11,15)(H,13,14)
InChIKeyCGCACCNWAQXAOY-UHFFFAOYSA-N
XLogP-0.78
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 5-0.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-[(3-methylsulfonylthiomorpholine-4-carbonyl)amino]propanoic acid?
The IUPAC name of 3-methoxy-2-[(3-methylsulfonylthiomorpholine-4-carbonyl)amino]propanoic acid (CID 81081683) is 3-methoxy-2-[(3-methylsulfonylthiomorpholine-4-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-methoxy-2-[(3-methylsulfonylthiomorpholine-4-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-methoxy-2-[(3-methylsulfonylthiomorpholine-4-carbonyl)amino]propanoic acid is COCC(NC(=O)N1CCSCC1S(C)(=O)=O)C(=O)O.
What is the InChIKey of 3-methoxy-2-[(3-methylsulfonylthiomorpholine-4-carbonyl)amino]propanoic acid?
The InChIKey is CGCACCNWAQXAOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O6S2/c1-18-5-7(9(13)14)11-10(15)12-3-4-19-6-8(12)20(2,16)17/h7-8H,3-6H2,1-2H3,(H,11,15)(H,13,14).
What are the key properties of 3-methoxy-2-[(3-methylsulfonylthiomorpholine-4-carbonyl)amino]propanoic acid?
3-methoxy-2-[(3-methylsulfonylthiomorpholine-4-carbonyl)amino]propanoic acid has a molecular weight of 326.40 g/mol, XLogP of -0.78, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-[(3-methylsulfonylthiomorpholine-4-carbonyl)amino]propanoic acid is sourced from PubChem (CID 81081683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).