3-amino-3-methylsulfonylpropanoic acid

C4H9NO4S — CID 117037439

IUPAC3-amino-3-methylsulfonylpropanoic acid
SMILESCS(=O)(=O)C(N)CC(=O)O
InChIInChI=1S/C4H9NO4S/c1-10(8,9)3(5)2-4(6)7/h3H,2,5H2,1H3,(H,6,7)
InChIKeyVHOIANCPLIHISC-UHFFFAOYSA-N
MW167.19 g/mol
LogP-1.21
Rot. Bonds3

About 3-amino-3-methylsulfonylpropanoic acid

3-amino-3-methylsulfonylpropanoic acid (PubChem CID 117037439) has the molecular formula C4H9NO4S and a molecular weight of 167.19 g/mol. Its IUPAC name is 3-amino-3-methylsulfonylpropanoic acid.

Molecular Properties

Compound Name3-amino-3-methylsulfonylpropanoic acid
PubChem CID117037439
Molecular FormulaC4H9NO4S
Molecular Weight167.19 g/mol
Exact Mass167.03
IUPAC Name3-amino-3-methylsulfonylpropanoic acid
SMILESCS(=O)(=O)C(N)CC(=O)O
InChIInChI=1S/C4H9NO4S/c1-10(8,9)3(5)2-4(6)7/h3H,2,5H2,1H3,(H,6,7)
InChIKeyVHOIANCPLIHISC-UHFFFAOYSA-N
XLogP-1.21
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.19
LogP ≤ 5-1.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-amino-3-methylsulfonylpropanoic 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-amino-3-propan-2-ylsulfonylpropanoic acid
CID 117037441
2-aminobutanedioic acid;methanesulfonic acid
CID 87903305
3-amino-3-cyclopentylsulfonylpropanoic acid
CID 117037444
2-aminobutanedioic acid;ethanesulfonic acid
CID 175456066
(3S)-3-aminobutanoic acid;hydrochloride
CID 2761505
(3S)-3-amino-5-chloro-5-methylsulfonylpent-4-enoic acid
CID 123340822
3-amino-4-[methyl(propan-2-yl)amino]butanoic acid
CID 115241535
(3R)-3-amino-3-phenylpropanoic acid;methanesulfonic acid
CID 87900954
3-amino-3-phenylpropanoic acid;methanesulfonic acid
CID 87900838
3-amino-3-(4-bromophenyl)sulfonylpropanoic acid
CID 117037426
(2S)-2,3-diaminopentanedioic acid;dihydrochloride
CID 156620465
azane;3,4-diaminopentanoic acid
CID 173404371

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-methylsulfonylpropanoic acid?
The IUPAC name of 3-amino-3-methylsulfonylpropanoic acid (CID 117037439) is 3-amino-3-methylsulfonylpropanoic acid.
What is the SMILES notation for 3-amino-3-methylsulfonylpropanoic acid?
The canonical SMILES for 3-amino-3-methylsulfonylpropanoic acid is CS(=O)(=O)C(N)CC(=O)O.
What is the InChIKey of 3-amino-3-methylsulfonylpropanoic acid?
The InChIKey is VHOIANCPLIHISC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NO4S/c1-10(8,9)3(5)2-4(6)7/h3H,2,5H2,1H3,(H,6,7).
What are the key properties of 3-amino-3-methylsulfonylpropanoic acid?
3-amino-3-methylsulfonylpropanoic acid has a molecular weight of 167.19 g/mol, XLogP of -1.21, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-methylsulfonylpropanoic acid is sourced from PubChem (CID 117037439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).