3-methoxy-2-(2-methylsulfonylpropanoylamino)propanoic acid

C8H15NO6S — CID 104517760

IUPAC3-methoxy-2-(2-methylsulfonylpropanoylamino)propanoic acid
SMILESCOCC(NC(=O)C(C)S(C)(=O)=O)C(=O)O
InChIInChI=1S/C8H15NO6S/c1-5(16(3,13)14)7(10)9-6(4-15-2)8(11)12/h5-6H,4H2,1-3H3,(H,9,10)(H,11,12)
InChIKeyVIJWMVKCZBDBMI-UHFFFAOYSA-N
MW253.28 g/mol
LogP-1.36
Rot. Bonds6

About 3-methoxy-2-(2-methylsulfonylpropanoylamino)propanoic acid

3-methoxy-2-(2-methylsulfonylpropanoylamino)propanoic acid (PubChem CID 104517760) has the molecular formula C8H15NO6S and a molecular weight of 253.28 g/mol. Its IUPAC name is 3-methoxy-2-(2-methylsulfonylpropanoylamino)propanoic acid.

Molecular Properties

Compound Name3-methoxy-2-(2-methylsulfonylpropanoylamino)propanoic acid
PubChem CID104517760
Molecular FormulaC8H15NO6S
Molecular Weight253.28 g/mol
Exact Mass253.06
IUPAC Name3-methoxy-2-(2-methylsulfonylpropanoylamino)propanoic acid
SMILESCOCC(NC(=O)C(C)S(C)(=O)=O)C(=O)O
InChIInChI=1S/C8H15NO6S/c1-5(16(3,13)14)7(10)9-6(4-15-2)8(11)12/h5-6H,4H2,1-3H3,(H,9,10)(H,11,12)
InChIKeyVIJWMVKCZBDBMI-UHFFFAOYSA-N
XLogP-1.36
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
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-2-(2-methylsulfonylpropanoylamino)propanoic 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

(2S)-2-(2-methylsulfonylpropanoylamino)butanoic acid
CID 104517781
4-amino-2-(2-methylsulfonylpropanoylamino)-4-oxobutanoic acid
CID 104517415
2-[(2-amino-4-methylsulfonylbutanoyl)amino]-3-methoxypropanoic acid
CID 81078355
2-(2-methylsulfonylpropanoylamino)propanoic acid
CID 115731150
(2R)-2-(carbonochloridoylamino)-3-methoxypropanoic acid
CID 131230342
2-[(3-methoxy-2-methylpropanoyl)amino]-4-methylpentanoic acid
CID 119188229
(2S)-3-methyl-2-(2-methylsulfonylpropanoylamino)butanoic acid
CID 103804185
3-methoxy-2-(2-methylpropoxycarbonylamino)propanoic acid
CID 81076672
3-methoxy-2-(propan-2-ylsulfamoylamino)propanoic acid
CID 114806743
(2S,3R)-3-hydroxy-2-(2-methylsulfonylpropanoylamino)butanoic acid
CID 104964594
2-(ethylcarbamoylamino)-3-methoxypropanoic acid
CID 81076919
3-methoxy-2-(2-methylsulfonylethylamino)propanoic acid
CID 103240234

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-(2-methylsulfonylpropanoylamino)propanoic acid?
The IUPAC name of 3-methoxy-2-(2-methylsulfonylpropanoylamino)propanoic acid (CID 104517760) is 3-methoxy-2-(2-methylsulfonylpropanoylamino)propanoic acid.
What is the SMILES notation for 3-methoxy-2-(2-methylsulfonylpropanoylamino)propanoic acid?
The canonical SMILES for 3-methoxy-2-(2-methylsulfonylpropanoylamino)propanoic acid is COCC(NC(=O)C(C)S(C)(=O)=O)C(=O)O.
What is the InChIKey of 3-methoxy-2-(2-methylsulfonylpropanoylamino)propanoic acid?
The InChIKey is VIJWMVKCZBDBMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO6S/c1-5(16(3,13)14)7(10)9-6(4-15-2)8(11)12/h5-6H,4H2,1-3H3,(H,9,10)(H,11,12).
What are the key properties of 3-methoxy-2-(2-methylsulfonylpropanoylamino)propanoic acid?
3-methoxy-2-(2-methylsulfonylpropanoylamino)propanoic acid has a molecular weight of 253.28 g/mol, XLogP of -1.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-(2-methylsulfonylpropanoylamino)propanoic acid is sourced from PubChem (CID 104517760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).