2-(2-methylsulfonylpropanoylamino)propanoic acid

C7H13NO5S — CID 115731150

IUPAC2-(2-methylsulfonylpropanoylamino)propanoic acid
SMILESCC(NC(=O)C(C)S(C)(=O)=O)C(=O)O
InChIInChI=1S/C7H13NO5S/c1-4(7(10)11)8-6(9)5(2)14(3,12)13/h4-5H,1-3H3,(H,8,9)(H,10,11)
InChIKeyHEXSEDHSEQILKG-UHFFFAOYSA-N
MW223.25 g/mol
LogP-0.99
Rot. Bonds4

About 2-(2-methylsulfonylpropanoylamino)propanoic acid

2-(2-methylsulfonylpropanoylamino)propanoic acid (PubChem CID 115731150) has the molecular formula C7H13NO5S and a molecular weight of 223.25 g/mol. Its IUPAC name is 2-(2-methylsulfonylpropanoylamino)propanoic acid.

Molecular Properties

Compound Name2-(2-methylsulfonylpropanoylamino)propanoic acid
PubChem CID115731150
Molecular FormulaC7H13NO5S
Molecular Weight223.25 g/mol
Exact Mass223.05
IUPAC Name2-(2-methylsulfonylpropanoylamino)propanoic acid
SMILESCC(NC(=O)C(C)S(C)(=O)=O)C(=O)O
InChIInChI=1S/C7H13NO5S/c1-4(7(10)11)8-6(9)5(2)14(3,12)13/h4-5H,1-3H3,(H,8,9)(H,10,11)
InChIKeyHEXSEDHSEQILKG-UHFFFAOYSA-N
XLogP-0.99
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.25
LogP ≤ 5-0.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(2-propan-2-ylsulfonylpropanoylamino)propanoic acid
CID 103791061
(2S)-3-methyl-2-(2-methylsulfonylpropanoylamino)butanoic acid
CID 103804185
(2S,3R)-3-hydroxy-2-(2-methylsulfonylpropanoylamino)butanoic acid
CID 104964594
2-[2-(methanesulfonamido)propanoylamino]propanoic acid
CID 119348984
(2S)-2-(2-methylsulfonylpropanoylamino)butanoic acid
CID 104517781
N-(2-hydroxyethyl)-2-methylsulfonylpropanamide
CID 115582870
3-methoxy-2-(2-methylsulfonylpropanoylamino)propanoic acid
CID 104517760
N-(1-amino-4-methylpentan-2-yl)-2-methylsulfonylpropanamide
CID 115737405
4-amino-2-(2-methylsulfonylpropanoylamino)-4-oxobutanoic acid
CID 104517415
N-methyl-2-methylsulfonylpropanamide
CID 54261132
2-hydroxy-4-(2-methylsulfonylpropanoylamino)butanoic acid
CID 107832064
N-(1-aminopropan-2-yl)-2-methylsulfonylpropanamide
CID 104520686

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylsulfonylpropanoylamino)propanoic acid?
The IUPAC name of 2-(2-methylsulfonylpropanoylamino)propanoic acid (CID 115731150) is 2-(2-methylsulfonylpropanoylamino)propanoic acid.
What is the SMILES notation for 2-(2-methylsulfonylpropanoylamino)propanoic acid?
The canonical SMILES for 2-(2-methylsulfonylpropanoylamino)propanoic acid is CC(NC(=O)C(C)S(C)(=O)=O)C(=O)O.
What is the InChIKey of 2-(2-methylsulfonylpropanoylamino)propanoic acid?
The InChIKey is HEXSEDHSEQILKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO5S/c1-4(7(10)11)8-6(9)5(2)14(3,12)13/h4-5H,1-3H3,(H,8,9)(H,10,11).
What are the key properties of 2-(2-methylsulfonylpropanoylamino)propanoic acid?
2-(2-methylsulfonylpropanoylamino)propanoic acid has a molecular weight of 223.25 g/mol, XLogP of -0.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylsulfonylpropanoylamino)propanoic acid is sourced from PubChem (CID 115731150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).