3-methoxy-4-[(2-methylsulfonylacetyl)amino]butanoic acid

C8H15NO6S — CID 103153072

IUPAC3-methoxy-4-[(2-methylsulfonylacetyl)amino]butanoic acid
SMILESCOC(CNC(=O)CS(C)(=O)=O)CC(=O)O
InChIInChI=1S/C8H15NO6S/c1-15-6(3-8(11)12)4-9-7(10)5-16(2,13)14/h6H,3-5H2,1-2H3,(H,9,10)(H,11,12)
InChIKeySWSOKOPSKSUKNA-UHFFFAOYSA-N
MW253.28 g/mol
LogP-1.36
Rot. Bonds7

About 3-methoxy-4-[(2-methylsulfonylacetyl)amino]butanoic acid

3-methoxy-4-[(2-methylsulfonylacetyl)amino]butanoic acid (PubChem CID 103153072) has the molecular formula C8H15NO6S and a molecular weight of 253.28 g/mol. Its IUPAC name is 3-methoxy-4-[(2-methylsulfonylacetyl)amino]butanoic acid.

Molecular Properties

Compound Name3-methoxy-4-[(2-methylsulfonylacetyl)amino]butanoic acid
PubChem CID103153072
Molecular FormulaC8H15NO6S
Molecular Weight253.28 g/mol
Exact Mass253.06
IUPAC Name3-methoxy-4-[(2-methylsulfonylacetyl)amino]butanoic acid
SMILESCOC(CNC(=O)CS(C)(=O)=O)CC(=O)O
InChIInChI=1S/C8H15NO6S/c1-15-6(3-8(11)12)4-9-7(10)5-16(2,13)14/h6H,3-5H2,1-2H3,(H,9,10)(H,11,12)
InChIKeySWSOKOPSKSUKNA-UHFFFAOYSA-N
XLogP-1.36
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 5-1.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-methoxy-4-[(2-methylsulfonylacetyl)amino]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-4-[(2-methylsulfonylacetyl)amino]butanoic acid
CID 81064138
4-(3-aminobutanoylamino)-3-methoxybutanoic acid
CID 103156918
4-(4-aminopentanoylamino)-3-methoxybutanoic acid
CID 103157265
3-methoxy-4-(4,4,4-trifluorobutanoylamino)butanoic acid
CID 103153021
4-(2-aminobutanoylamino)-3-methoxybutanoic acid
CID 103157192
3-methoxy-4-(sulfamoylamino)butanoic acid
CID 103153567
4-[[2-(cyclopropylmethylamino)acetyl]amino]-3-methoxybutanoic acid
CID 103156988
4-[[2-(cyclopropylamino)acetyl]amino]-3-methoxybutanoic acid
CID 103157367
3-methoxy-4-(methylsulfamoylamino)butanoic acid
CID 103153444
3-methoxy-4-[[2-(methylamino)-2-oxoethyl]carbamoylamino]butanoic acid
CID 103158580
4-(ethylsulfamoylamino)-3-methoxybutanoic acid
CID 103153439
3-methoxy-4-(pentan-3-ylcarbamoylamino)butanoic acid
CID 103158242

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[(2-methylsulfonylacetyl)amino]butanoic acid?
The IUPAC name of 3-methoxy-4-[(2-methylsulfonylacetyl)amino]butanoic acid (CID 103153072) is 3-methoxy-4-[(2-methylsulfonylacetyl)amino]butanoic acid.
What is the SMILES notation for 3-methoxy-4-[(2-methylsulfonylacetyl)amino]butanoic acid?
The canonical SMILES for 3-methoxy-4-[(2-methylsulfonylacetyl)amino]butanoic acid is COC(CNC(=O)CS(C)(=O)=O)CC(=O)O.
What is the InChIKey of 3-methoxy-4-[(2-methylsulfonylacetyl)amino]butanoic acid?
The InChIKey is SWSOKOPSKSUKNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO6S/c1-15-6(3-8(11)12)4-9-7(10)5-16(2,13)14/h6H,3-5H2,1-2H3,(H,9,10)(H,11,12).
What are the key properties of 3-methoxy-4-[(2-methylsulfonylacetyl)amino]butanoic acid?
3-methoxy-4-[(2-methylsulfonylacetyl)amino]butanoic acid has a molecular weight of 253.28 g/mol, XLogP of -1.36, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[(2-methylsulfonylacetyl)amino]butanoic acid is sourced from PubChem (CID 103153072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).