4-[(3-ethylsulfonylthiomorpholine-4-carbonyl)-methylamino]butanoic acid

C12H22N2O5S2 — CID 66377194

IUPAC4-[(3-ethylsulfonylthiomorpholine-4-carbonyl)-methylamino]butanoic acid
SMILESCCS(=O)(=O)C1CSCCN1C(=O)N(C)CCCC(=O)O
InChIInChI=1S/C12H22N2O5S2/c1-3-21(18,19)10-9-20-8-7-14(10)12(17)13(2)6-4-5-11(15)16/h10H,3-9H2,1-2H3,(H,15,16)
InChIKeyNAIFNKBFXRABRF-UHFFFAOYSA-N
MW338.45 g/mol
LogP0.71
Rot. Bonds6

About 4-[(3-ethylsulfonylthiomorpholine-4-carbonyl)-methylamino]butanoic acid

4-[(3-ethylsulfonylthiomorpholine-4-carbonyl)-methylamino]butanoic acid (PubChem CID 66377194) has the molecular formula C12H22N2O5S2 and a molecular weight of 338.45 g/mol. Its IUPAC name is 4-[(3-ethylsulfonylthiomorpholine-4-carbonyl)-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(3-ethylsulfonylthiomorpholine-4-carbonyl)-methylamino]butanoic acid
PubChem CID66377194
Molecular FormulaC12H22N2O5S2
Molecular Weight338.45 g/mol
Exact Mass338.10
IUPAC Name4-[(3-ethylsulfonylthiomorpholine-4-carbonyl)-methylamino]butanoic acid
SMILESCCS(=O)(=O)C1CSCCN1C(=O)N(C)CCCC(=O)O
InChIInChI=1S/C12H22N2O5S2/c1-3-21(18,19)10-9-20-8-7-14(10)12(17)13(2)6-4-5-11(15)16/h10H,3-9H2,1-2H3,(H,15,16)
InChIKeyNAIFNKBFXRABRF-UHFFFAOYSA-N
XLogP0.71
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[ethyl-(3-ethylsulfonylthiomorpholine-4-carbonyl)amino]acetic acid
CID 66375645
4-(3-ethylsulfonylthiomorpholin-4-yl)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 77135692
3-amino-1-(3-ethylsulfonylthiomorpholin-4-yl)-2-methylpropan-1-one
CID 66378329
4-(3-ethylsulfonylthiomorpholin-4-yl)-4-oxobut-2-enoic acid
CID 77135722
5-amino-1-(3-ethylsulfonylthiomorpholin-4-yl)-2-methylpentan-1-one
CID 104685275
2-(3-ethylsulfonylthiomorpholine-4-carbonyl)cyclopropane-1-carboxylic acid
CID 66377123
1-(3-ethylsulfonylthiomorpholin-4-yl)-3-(propan-2-ylamino)propan-1-one
CID 66378127
2-[4-[(4-methoxy-4-oxobutyl)-methylcarbamoyl]thiomorpholin-3-yl]acetic acid
CID 66444769
azepan-1-yl-(3-ethylsulfonylthiomorpholin-4-yl)methanone
CID 116656575
(2S)-2-[(3-ethylsulfonylthiomorpholine-4-carbonyl)amino]-3-methylbutanoic acid
CID 66376225
4-(3-methylsulfonylthiomorpholin-4-yl)-4-oxobutanoic acid
CID 66384140
(2S)-2-amino-1-(3-ethylsulfonylthiomorpholin-4-yl)-3-methylpentan-1-one
CID 66377946

Frequently Asked Questions

What is the IUPAC name of 4-[(3-ethylsulfonylthiomorpholine-4-carbonyl)-methylamino]butanoic acid?
The IUPAC name of 4-[(3-ethylsulfonylthiomorpholine-4-carbonyl)-methylamino]butanoic acid (CID 66377194) is 4-[(3-ethylsulfonylthiomorpholine-4-carbonyl)-methylamino]butanoic acid.
What is the SMILES notation for 4-[(3-ethylsulfonylthiomorpholine-4-carbonyl)-methylamino]butanoic acid?
The canonical SMILES for 4-[(3-ethylsulfonylthiomorpholine-4-carbonyl)-methylamino]butanoic acid is CCS(=O)(=O)C1CSCCN1C(=O)N(C)CCCC(=O)O.
What is the InChIKey of 4-[(3-ethylsulfonylthiomorpholine-4-carbonyl)-methylamino]butanoic acid?
The InChIKey is NAIFNKBFXRABRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O5S2/c1-3-21(18,19)10-9-20-8-7-14(10)12(17)13(2)6-4-5-11(15)16/h10H,3-9H2,1-2H3,(H,15,16).
What are the key properties of 4-[(3-ethylsulfonylthiomorpholine-4-carbonyl)-methylamino]butanoic acid?
4-[(3-ethylsulfonylthiomorpholine-4-carbonyl)-methylamino]butanoic acid has a molecular weight of 338.45 g/mol, XLogP of 0.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethylsulfonylthiomorpholine-4-carbonyl)-methylamino]butanoic acid is sourced from PubChem (CID 66377194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).