5-[(3-methylsulfonylthiomorpholine-4-carbonyl)amino]hexanoic acid

C12H22N2O5S2 — CID 82847444

IUPAC5-[(3-methylsulfonylthiomorpholine-4-carbonyl)amino]hexanoic acid
SMILESCC(CCCC(=O)O)NC(=O)N1CCSCC1S(C)(=O)=O
InChIInChI=1S/C12H22N2O5S2/c1-9(4-3-5-11(15)16)13-12(17)14-6-7-20-8-10(14)21(2,18)19/h9-10H,3-8H2,1-2H3,(H,13,17)(H,15,16)
InChIKeyLLENSXAVGKZAFV-UHFFFAOYSA-N
MW338.45 g/mol
LogP0.76
Rot. Bonds6

About 5-[(3-methylsulfonylthiomorpholine-4-carbonyl)amino]hexanoic acid

5-[(3-methylsulfonylthiomorpholine-4-carbonyl)amino]hexanoic acid (PubChem CID 82847444) has the molecular formula C12H22N2O5S2 and a molecular weight of 338.45 g/mol. Its IUPAC name is 5-[(3-methylsulfonylthiomorpholine-4-carbonyl)amino]hexanoic acid.

Molecular Properties

Compound Name5-[(3-methylsulfonylthiomorpholine-4-carbonyl)amino]hexanoic acid
PubChem CID82847444
Molecular FormulaC12H22N2O5S2
Molecular Weight338.45 g/mol
Exact Mass338.10
IUPAC Name5-[(3-methylsulfonylthiomorpholine-4-carbonyl)amino]hexanoic acid
SMILESCC(CCCC(=O)O)NC(=O)N1CCSCC1S(C)(=O)=O
InChIInChI=1S/C12H22N2O5S2/c1-9(4-3-5-11(15)16)13-12(17)14-6-7-20-8-10(14)21(2,18)19/h9-10H,3-8H2,1-2H3,(H,13,17)(H,15,16)
InChIKeyLLENSXAVGKZAFV-UHFFFAOYSA-N
XLogP0.76
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-3-methyl-2-[(3-methylsulfonylthiomorpholine-4-carbonyl)amino]butanoic acid
CID 66382893
4-(3-methylsulfonylthiomorpholin-4-yl)-4-oxobutanoic acid
CID 66384140
(2S)-3-methyl-2-[(3-methylsulfonylthiomorpholine-4-carbonyl)amino]pentanoic acid
CID 66384043
3-methoxy-2-[(3-methylsulfonylthiomorpholine-4-carbonyl)amino]propanoic acid
CID 81081683
N-methyl-3-methylsulfonylthiomorpholine-4-carboxamide
CID 116656564
2-[(3-methylsulfonylthiomorpholine-4-carbonyl)-propan-2-ylamino]acetic acid
CID 66381721
N-(3-chloropropanoyl)-3-methylsulfonylthiomorpholine-4-carboxamide
CID 66381919
(4R)-1-[(3R)-3-methylsulfonylthiomorpholin-4-yl]-4-phenylpentan-1-one
CID 129380735
1-(3-methylsulfonylthiomorpholin-4-yl)-2-sulfanylpropan-1-one
CID 107031839
5-amino-4-methyl-1-(3-methylsulfonylthiomorpholin-4-yl)pentan-1-one
CID 82688884
2-[2-[(3-methylsulfonylthiomorpholine-4-carbonyl)amino]ethoxy]acetic acid
CID 79463963
4-amino-2-methyl-1-(3-methylsulfonylthiomorpholin-4-yl)butan-1-one
CID 80544886

Frequently Asked Questions

What is the IUPAC name of 5-[(3-methylsulfonylthiomorpholine-4-carbonyl)amino]hexanoic acid?
The IUPAC name of 5-[(3-methylsulfonylthiomorpholine-4-carbonyl)amino]hexanoic acid (CID 82847444) is 5-[(3-methylsulfonylthiomorpholine-4-carbonyl)amino]hexanoic acid.
What is the SMILES notation for 5-[(3-methylsulfonylthiomorpholine-4-carbonyl)amino]hexanoic acid?
The canonical SMILES for 5-[(3-methylsulfonylthiomorpholine-4-carbonyl)amino]hexanoic acid is CC(CCCC(=O)O)NC(=O)N1CCSCC1S(C)(=O)=O.
What is the InChIKey of 5-[(3-methylsulfonylthiomorpholine-4-carbonyl)amino]hexanoic acid?
The InChIKey is LLENSXAVGKZAFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O5S2/c1-9(4-3-5-11(15)16)13-12(17)14-6-7-20-8-10(14)21(2,18)19/h9-10H,3-8H2,1-2H3,(H,13,17)(H,15,16).
What are the key properties of 5-[(3-methylsulfonylthiomorpholine-4-carbonyl)amino]hexanoic acid?
5-[(3-methylsulfonylthiomorpholine-4-carbonyl)amino]hexanoic acid has a molecular weight of 338.45 g/mol, XLogP of 0.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methylsulfonylthiomorpholine-4-carbonyl)amino]hexanoic acid is sourced from PubChem (CID 82847444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).